Phenyl-1,2-Heptanedione
PubChem CID: 10655805
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| Compound Synonyms | CHEMBL1812863, Phenyl-1,2-Heptanedione, SCHEMBL7219754, BDBM50350325 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylheptane-1,2-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT166, NPT203 |
| Xlogp | 3.2 |
| Molecular Formula | C13H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BEBNXVWFUWXUIB-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.785 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.169 |
| Compound Name | Phenyl-1,2-Heptanedione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9972678 |
| Inchi | InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 |
| Smiles | CCCCCC(=O)C(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients