Compound Summary (CID 817859) |
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  Compound Information CID 817859 Create Date: 2005-07-09 Suppressed Compound Properties and Descriptors | Properties | | | | Molecular Weight | | 223.22522 [g/mol] | | Molecular Formula | | C11H13NO4 | | XLogP3-AA | | 1 | | H-Bond Donor | | 1 | | H-Bond Acceptor | | 5 | | Rotatable Bond Count | | 3 | | | | | Exact Mass | | 223.084458 | | MonoIsotopic Mass | | 223.084458 | | Topological Polar Surface Area | | 66.8 | | Heavy Atom Count | | 16 | | Formal Charge | | 0 | | Complexity | | 408 | | 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 Anion Count | | 1 | | Feature 3D Cation Count | | 1 | | Feature 3D Ring Count | | 2 | | Effective Rotor Count | | 3.6 | | Conformer Sampling RMSD | | 0.6 | | CID Conformer Count | | 15 |
| Descriptors | | | | IUPAC Name | | | | Canonical SMILES | | | | Isomeric SMILES | | |
Old Version Substance Information SID 1053189, Version: 1, Same
SID 26699174, Version: 1, Same
SID 72079044, Version: 1, Mixture
SID 95508534, Version: 1, Same
SID 113924593, Version: 1, Same
SID 113924593, Version: 2, Same
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