3-[(S)-amino(carboxy)methyl]benzoic acid
PubChem CID: 92446485
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(S)-amino(carboxy)methyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Molecular Formula | C9H9NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REEQCKHBOMHDKN-ZETCQYMHSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.971 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.934 |
| Compound Name | 3-[(S)-amino(carboxy)methyl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 195.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 195.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 195.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.20417834285714315 |
| Inchi | InChI=1S/C9H9NO4/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1 |
| Smiles | C1=CC(=CC(=C1)C(=O)O)[C@@H](C(=O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haplophyllum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients