2-(Benzylideneamino)-2-phenylacetic acid
PubChem CID: 12900606
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| Compound Synonyms | SCHEMBL23835355, SCHEMBL23835356 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Deep Smiles | OC=O)Ccccccc6))))))N=Ccccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC(CNCC2CCCCC2)CC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(benzylideneamino)-2-phenylacetic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H13NO2 |
| Scaffold Graph Node Bond Level | C(=NCc1ccccc1)c1ccccc1 |
| Inchi Key | YDMVCHHYLLLLAF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-deoxy-d-arabino-hexono-1,4-lactone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, cC=NC |
| Compound Name | 2-(Benzylideneamino)-2-phenylacetic acid |
| Exact Mass | 239.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 239.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H13NO2/c17-15(18)14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-11,14H,(H,17,18) |
| Smiles | C1=CC=C(C=C1)C=NC(C2=CC=CC=C2)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279