Benzeneacetate
PubChem CID: 4409936
Connections displayed (default: 10).
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| Compound Synonyms | phenylacetate, 2-phenylacetate, 2-phenylethanoate, Benzeneacetate, BDBM36183, WLJVXDMOQOGPHL-UHFFFAOYSA-M, c0211, AKOS024258138, NS00010314, AB01275449-01, A804964, Q27103051 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylacetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C8H7O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLJVXDMOQOGPHL-UHFFFAOYSA-M |
| Fcsp3 | 0.125 |
| Logs | -0.993 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.038 |
| Compound Name | Benzeneacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 135.045 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 135.045 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 135.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0436803999999995 |
| Inchi | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 |
| Smiles | C1=CC=C(C=C1)CC(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients