  Compound Information CID 10623 Create Date: 2005-03-26 Suppressed Compound Properties and Descriptors | Properties | | | | Molecular Weight | | 168.14672 [g/mol] | | Molecular Formula | | C8H8O4 | | XLogP3-AA | | 0.8 | | H-Bond Donor | | 1 | | H-Bond Acceptor | | 4 | | Rotatable Bond Count | | 1 | | | | | Exact Mass | | 168.042259 | | MonoIsotopic Mass | | 168.042259 | | Topological Polar Surface Area | | 63.6 | | Heavy Atom Count | | 12 | | Formal Charge | | 0 | | Complexity | | 309 | | 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 | | 3 | | Feature 3D Donor Count | | 1 | | Feature 3D Anion Count | | 1 | | Feature 3D Ring Count | | 1 | | Effective Rotor Count | | 1 | | Conformer Sampling RMSD | | 0.4 | | CID Conformer Count | | 6 |
| Descriptors | | | | IUPAC Name | | | | Canonical SMILES | | | | Isomeric SMILES | | |
Old Version Substance Information SID 14731, Version: 1, Mixture
SID 153920, Version: 1, Same
SID 153920, Version: 2, Same
SID 153920, Version: 3, Same
SID 163286, Version: 1, Mixture
SID 163286, Version: 2, Mixture
SID 259291, Version: 1, Same
SID 369320, Version: 1, Mixture
SID 425810, Version: 1, Same
SID 425810, Version: 2, Same
SID 695179, Version: 1, Mixture
SID 695179, Version: 2, Mixture
SID 699463, Version: 2, Mixture
SID 764164, Version: 1, Mixture
SID 764164, Version: 2, Mixture
SID 769574, Version: 1, Mixture
SID 769574, Version: 2, Mixture
SID 798439, Version: 1, Same
SID 798439, Version: 2, Same
SID 798439, Version: 3, Same
SID 798439, Version: 4, Same
SID 866177, Version: 2, Same
SID 2133083, Version: 1, Same
SID 2133083, Version: 2, Same
SID 3727661, Version: 1, Same
SID 3727661, Version: 2, Same
SID 3854658, Version: 1, Mixture
SID 8157672, Version: 1, Same
SID 8157672, Version: 2, Same
SID 8157672, Version: 3, Same
SID 8157672, Version: 4, Same
SID 10238063, Version: 1, Mixture
SID 10238063, Version: 2, Mixture
SID 10238063, Version: 3, Mixture
SID 10238063, Version: 4, Mixture
SID 10238063, Version: 5, Mixture
SID 12172126, Version: 1, Same
SID 12172126, Version: 2, Same
SID 24858599, Version: 1, Mixture
SID 25621478, Version: 1, Same
SID 25621478, Version: 2, Same
SID 25627620, Version: 1, Same
SID 25627620, Version: 2, Same
SID 25627620, Version: 3, Same
SID 25627620, Version: 4, Same
SID 26971494, Version: 1, Same
SID 26971494, Version: 3, Same
SID 48424088, Version: 1, Mixture
SID 48585543, Version: 1, Mixture
SID 48585543, Version: 3, Mixture
SID 51018655, Version: 1, Mixture
SID 51075726, Version: 1, Mixture
SID 51075726, Version: 2, Mixture
SID 51287770, Version: 1, Mixture
SID 51783322, Version: 1, Mixture
SID 51978341, Version: 1, Mixture
SID 56207978, Version: 1, Mixture
SID 81043759, Version: 1, Mixture
SID 81043759, Version: 2, Mixture
SID 85279321, Version: 1, Same
SID 85279321, Version: 2, Same
SID 87566793, Version: 1, Mixture
SID 93623644, Version: 1, Same
SID 99699050, Version: 1, Same
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