(S)-2-Phenylbutanoic acid | SBID = 159 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.3 | ||
| 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: | 135.2 | ||
| Sum Formula: | C10H12O2 | ||
| M / g/mol: | 164.204 | ||
| Complexity: | 148.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: (S)-2-Phenylbutanoic acid
- Preferred Abbreviation: (S)-2-Phenylbutanoic acid
- IUPAC Name: (2S)-2-phenylbutanoic acid
- CAS: 4286-15-1
- CID: 785329
- InChiKey: OFJWFSNDPCAWDK-VIFPVBQESA-N
- InChi: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
- CanoSmiles: CCC(C1=CC=CC=C1)C(=O)O
- IsoSmiles: CC[C@@H](C1=CC=CC=C1)C(=O)O
