3-Phenylpropionate
PubChem CID: 4740700
Connections displayed (default: 10).
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| Compound Synonyms | 3-phenylpropionate, 3-phenylpropanoate, 3-phenyl propionate, 3-Phenylpropionate ion(1-), BDBM36026, CHEBI:51057, XMIIGOLPHOKFCH-UHFFFAOYSA-M, DTXSID501311477, AKOS024438278, 826-17-5, DB-003598, A807624, A827992, Q27104780 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C9H9O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMIIGOLPHOKFCH-UHFFFAOYSA-M |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.58 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.237 |
| Compound Name | 3-Phenylpropionate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 149.06 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 149.06 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 149.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9360841636363637 |
| Inchi | InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 |
| Smiles | C1=CC=C(C=C1)CCC(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients