Phenyl-1,2-Hexanedione
PubChem CID: 11805526
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| Compound Synonyms | CHEMBL1812862, Phenyl-1,2-Hexanedione, 1-phenyl-1,2-hexanedione, 1-phenyl-hexane-1,2-dione, SCHEMBL7219046, BDBM50350324 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylhexane-1,2-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Target Id | NPT166, NPT203 |
| Xlogp | 2.6 |
| Is Pains | True |
| Molecular Formula | C12H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFNCJWNDARNDSM-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Phenyl-1,2-Hexanedione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.657243257142857 |
| Inchi | InChI=1S/C12H14O2/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
| Smiles | CCCCC(=O)C(=O)C1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients