2-oxo-3-phenylpropanoic acid | SBID = 2544 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 54.4 | ||
| Ertl TPSA/Å2: | 54.37 | ||
| Hydrophilicity (PubChem XLogP): | 1.3 | ||
| Hydrophilicity (Cheng XLogP3): | 2.05 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 129.0 | ||
| Sum Formula: | C9H8O3 | ||
| M / g/mol: | 164.16 | ||
| Complexity: | 180.0 | ||
| Number of Conformers: | 8.0 |
Identifiers
- Tags:
- Name: 2-oxo-3-phenylpropanoic acid
- Preferred Abbreviation: phenylpyruvic acid
- IUPAC Name: 2-oxo-3-phenylpropanoic acid
- CAS:
- CID: 997
- InChiKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
- InChi: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
- CanoSmiles: C1=CC=C(C=C1)CC(=O)C(=O)O
- IsoSmiles: C1=CC=C(C=C1)CC(=O)C(=O)O
