2-Phenylpropanoate
PubChem CID: 5249702
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| Compound Synonyms | 2-phenylpropanoate, 2-Phenylpropionate, 7233-85-4, 39192-74-0, 2-methyl-2-phenylacetate, DTXSID10413208, CHEBI:177275, YPGCWEMNNLXISK-UHFFFAOYSA-M, DTXSID601284760, AKOS024437781, Benzeneacetic acid, I+/--methyl-, ion(1-), A800386 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C9H9O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPGCWEMNNLXISK-UHFFFAOYSA-M |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.672 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.099 |
| Compound Name | 2-Phenylpropanoate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4115841636363635 |
| Inchi | InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1 |
| Smiles | CC(C1=CC=CC=C1)C(=O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients