  Compound Information CID 14101 Create Date: 2005-03-26 Suppressed Compound Properties and Descriptors | Properties | | | | Molecular Weight | | 162.14214 [g/mol] | | Molecular Formula | | C9H6O3 | | XLogP3 | | 1.7 | | H-Bond Donor | | 1 | | H-Bond Acceptor | | 3 | | Rotatable Bond Count | | 0 | | | | | Exact Mass | | 162.031694 | | MonoIsotopic Mass | | 162.031694 | | Topological Polar Surface Area | | 46.5 | | Heavy Atom Count | | 12 | | Formal Charge | | 0 | | Complexity | | 232 | | 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 | | 2 | | Feature 3D Donor Count | | 1 | | Feature 3D Ring Count | | 2 | | Effective Rotor Count | | 0 | | Conformer Sampling RMSD | | 0.4 | | CID Conformer Count | | 1 |
| Descriptors | | | | IUPAC Name | | | | Canonical SMILES | | | | Isomeric SMILES | | |
Old Version Substance Information SID 17062, Version: 1, Same
SID 76718, Version: 1, Same
SID 76718, Version: 2, Same
SID 157402, Version: 1, Same
SID 157402, Version: 2, Same
SID 157402, Version: 3, Same
SID 316847, Version: 1, Same
SID 601311, Version: 1, Same
SID 601311, Version: 2, Same
SID 601311, Version: 3, Same
SID 601311, Version: 4, Same
SID 770379, Version: 1, Same
SID 770379, Version: 2, Same
SID 854805, Version: 1, Same
SID 854805, Version: 2, Same
SID 854805, Version: 3, Same
SID 854805, Version: 4, Same
SID 854805, Version: 5, Same
SID 854805, Version: 6, Same
SID 854805, Version: 7, Same
SID 854805, Version: 8, Same
SID 854805, Version: 9, Same
SID 854805, Version: 10, Same
SID 854805, Version: 11, Same
SID 894671, Version: 1, Same
SID 894671, Version: 2, Same
SID 3289264, Version: 1, Same
SID 7989866, Version: 1, Same
SID 8160629, Version: 1, Same
SID 8160629, Version: 2, Same
SID 24879223, Version: 1, Same
SID 24879223, Version: 2, Same
SID 24895160, Version: 1, Same
SID 24895160, Version: 2, Same
SID 25179397, Version: 1, Same
SID 26832807, Version: 1, Same
SID 29208926, Version: 1, Same
SID 32625302, Version: 1, Mixture
SID 37399804, Version: 1, Mixture
SID 37913025, Version: 1, Same
SID 46266396, Version: 1, Mixture
SID 46508501, Version: 1, Same
SID 48501433, Version: 1, Same
SID 56288946, Version: 1, Same
SID 56366868, Version: 1, Same
SID 56366868, Version: 2, Same
SID 57309723, Version: 1, Same
SID 57309723, Version: 2, Same
SID 57309723, Version: 3, Same
SID 57309723, Version: 4, Same
SID 57309723, Version: 5, Same
SID 57309723, Version: 6, Same
SID 57309723, Version: 7, Same
SID 57309723, Version: 8, Same
SID 57309723, Version: 9, Same
SID 57309723, Version: 10, Same
SID 57309723, Version: 11, Same
SID 57309723, Version: 12, Same
SID 57309723, Version: 13, Same
SID 57309723, Version: 14, Same
SID 57309723, Version: 15, Same
SID 57309723, Version: 16, Same
SID 57309723, Version: 17, Same
SID 57309723, Version: 18, Same
SID 60754509, Version: 1, Mixture
SID 81091019, Version: 1, Same
SID 85279258, Version: 1, Same
SID 85279258, Version: 2, Same
SID 87350711, Version: 1, Same
SID 87570663, Version: 1, Same
SID 93576200, Version: 1, Same
SID 93622889, Version: 1, Same
SID 99214339, Version: 1, Same
SID 99214339, Version: 3, Same
SID 99214339, Version: 5, Same
SID 99699029, Version: 1, Same
SID 103238930, Version: 1, Same
SID 103238930, Version: 2, Same
SID 103238930, Version: 3, Same
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