  Compound Information CID 653 Create Date: 2005-03-25 Suppressed Compound Properties and Descriptors | Properties | | | | Molecular Weight | | 336.29498 [g/mol] | | Molecular Formula | | C19H12O6 | | XLogP3 | | 2.1 | | H-Bond Donor | | 2 | | H-Bond Acceptor | | 6 | | Rotatable Bond Count | | 2 | | | | | Exact Mass | | 336.063388 | | MonoIsotopic Mass | | 336.063388 | | Topological Polar Surface Area | | 93.1 | | Heavy Atom Count | | 25 | | Formal Charge | | 0 | | Complexity | | 605 | | Isotope Atom Count | | 0 | | Defined Atom Stereocenter Count | | 0 | | Undefined Atom Stereocenter Count | | 0 | | Defined Bond Stereocenter Count | | 0 | | Undefined Bond Stereocenter Count | | 0 | | Covalently-Bonded Unit Count | | 1 | | | | | Feature 3D Acceptor Count | | 4 | | Feature 3D Donor Count | | 2 | | Feature 3D Ring Count | | 4 | | Effective Rotor Count | | 2 | | Conformer Sampling RMSD | | 0.6 | | CID Conformer Count | | 12 |
| Descriptors | | | | IUPAC Name | | | | Canonical SMILES | | | | Isomeric SMILES | | |
Old Version Substance Information SID 2636, Version: 1, Same
SID 2636, Version: 2, Mixture
SID 2636, Version: 3, Mixture
SID 2636, Version: 4, Mixture
SID 2636, Version: 5, Mixture
SID 2636, Version: 6, Mixture
SID 4054, Version: 1, Same
SID 4054, Version: 2, Same
SID 4054, Version: 3, Same
SID 4054, Version: 4, Same
SID 4054, Version: 5, Same
SID 4054, Version: 6, Same
SID 4054, Version: 7, Same
SID 4054, Version: 8, Same
SID 42782, Version: 1, Same
SID 64178, Version: 1, Same
SID 81051, Version: 1, Same
SID 81051, Version: 2, Same
SID 96557, Version: 1, Same
SID 96557, Version: 2, Same
SID 149102, Version: 1, Same
SID 149102, Version: 2, Same
SID 149102, Version: 3, Same
SID 388830, Version: 1, Same
SID 566971, Version: 1, Same
SID 566971, Version: 2, Mixture
SID 606498, Version: 1, Same
SID 606498, Version: 2, Same
SID 606498, Version: 3, Same
SID 606498, Version: 4, Same
SID 828851, Version: 1, Same
SID 828851, Version: 2, Same
SID 828851, Version: 3, Same
SID 828851, Version: 4, Same
SID 828851, Version: 5, Same
SID 828851, Version: 6, Same
SID 828851, Version: 7, Same
SID 828851, Version: 8, Same
SID 828851, Version: 9, Same
SID 828851, Version: 10, Same
SID 828851, Version: 11, Same
SID 866784, Version: 1, Same
SID 866784, Version: 2, Same
SID 3288931, Version: 1, Same
SID 3288931, Version: 2, Same
SID 7853205, Version: 1, Same
SID 7987577, Version: 1, Same
SID 11532436, Version: 1, Same
SID 11532436, Version: 2, Same
SID 11532436, Version: 3, Same
SID 11532436, Version: 4, Same
SID 11532436, Version: 5, Same
SID 11532436, Version: 6, Same
SID 11532436, Version: 7, Same
SID 11532436, Version: 8, Same
SID 11532436, Version: 9, Same
SID 17397886, Version: 1, Same
SID 17397886, Version: 2, Same
SID 17397886, Version: 3, Same
SID 17397886, Version: 4, Same
SID 17397886, Version: 5, Same
SID 24438401, Version: 1, Same
SID 24896643, Version: 1, Same
SID 24896643, Version: 2, Same
SID 25425021, Version: 1, Same
SID 26837939, Version: 1, Same
SID 29208169, Version: 1, Same
SID 46505536, Version: 1, Same
SID 48414921, Version: 1, Same
SID 48415885, Version: 1, Same
SID 48415885, Version: 2, Same
SID 48500867, Version: 1, Same
SID 49649928, Version: 1, Same
SID 49649928, Version: 2, Same
SID 49649928, Version: 3, Same
SID 49649928, Version: 4, Same
SID 49649928, Version: 5, Same
SID 49649928, Version: 6, Same
SID 49649928, Version: 7, Same
SID 50754506, Version: 1, Same
SID 53788888, Version: 1, Same
SID 53788888, Version: 2, Same
SID 53788888, Version: 3, Same
SID 53788888, Version: 4, Same
SID 53788888, Version: 5, Same
SID 53788888, Version: 27, Same
SID 53788888, Version: 28, Same
SID 53788888, Version: 29, Same
SID 53788888, Version: 30, Same
SID 53788888, Version: 31, Same
SID 53788888, Version: 32, Same
SID 53788888, Version: 33, Same
SID 53788888, Version: 34, Same
SID 53788888, Version: 35, Same
SID 53788888, Version: 36, Same
SID 71822442, Version: 1, Same
SID 81062574, Version: 1, Same
SID 81062574, Version: 2, Same
SID 81062574, Version: 3, Same
SID 81093174, Version: 1, Same
SID 85076403, Version: 1, Same
SID 85076403, Version: 3, Same
SID 85076403, Version: 4, Same
SID 85278729, Version: 1, Same
SID 85278729, Version: 2, Same
SID 85365652, Version: 1, Same
SID 85658759, Version: 1, Same
SID 85683217, Version: 1, Same
SID 87572306, Version: 1, Same
SID 87918247, Version: 1, Same
SID 93826186, Version: 1, Same
SID 99301984, Version: 1, Same
SID 99313631, Version: 1, Same
SID 99313631, Version: 2, Same
SID 99313631, Version: 3, Same
SID 99313631, Version: 4, Same
SID 99313631, Version: 5, Same
SID 99497748, Version: 1, Same
SID 103532383, Version: 1, Same
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