Benzoic acid-|A-13C
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CAS Number 3880-99-7
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Catalog Number io-406885
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Molecular Weight 123.1100
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SMILES
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| 1 | Benzoic acid-|A-13C |
| 2 | DTXSID80274646 |
| 3 | RefChem:1079337 |
| 4 | DTXCID30226110 |
| 5 | Benzoic acid-alpha-13C |
| Molecular Formula | C7H6O2 |
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| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 123.1100 |
| InChIKey | WPYMKLBDIGXBTP-CDYZYAPPSA-N |
| InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i7+1 |
| XLogP | 1.9000 |
| ExactMass | 123.0401 |
| MonoisotopicMass | 123.0401 |
| TPSA | 37.3000 |
| Complexity | 103.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 1 |
| HeavyAtomCount | 9 |
| IsotopeAtomCount | 1 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 4 |
| PatentFamilyCount | 3 |
| LiteratureCount | 3 |
