(s)-3-phenylbutyric acid | SBID = 168 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.2 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 1.0 | ||
| 3D Volume/Å3: | 135.8 | ||
| Sum Formula: | C10H12O2 | ||
| M / g/mol: | 164.204 | ||
| Complexity: | 148.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: (s)-3-phenylbutyric acid
- Preferred Abbreviation: (S)-3-Phenylbutyric acid
- IUPAC Name: (3S)-3-phenylbutanoic acid
- CAS: 772-15-6
- CID: 852991
- InChiKey: ZZEWMYILWXCRHZ-QMMMGPOBSA-N
- InChi: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
- CanoSmiles: CC(CC(=O)O)C1=CC=CC=C1
- IsoSmiles: C[C@@H](CC(=O)O)C1=CC=CC=C1
