3-Phenylpropanoic acid | SBID = 206 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.8 | ||
| 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): | 0.0 | ||
| 3D Volume/Å3: | 123.8 | ||
| Sum Formula: | C9H10O2 | ||
| M / g/mol: | 150.177 | ||
| Complexity: | 126.0 | ||
| Number of Conformers: | 7.0 |
Identifiers
- Tags: typical guest
- Name: 3-Phenylpropanoic acid
- Preferred Abbreviation: Hydrocinnamic acid
- IUPAC Name: 3-phenylpropanoic acid
- CAS: 501-52-0
- CID: 107
- InChiKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N
- InChi: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- CanoSmiles: C1=CC=C(C=C1)CCC(=O)O
- IsoSmiles: C1=CC=C(C=C1)CCC(=O)O
