Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YMN8FJ9AB7
EPA CompTox DTXSID4058867

Structure

InChI Key PLGPRGMWHYWEFT-UHFFFAOYSA-N
Smiles Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1Cl
InChI
InChI=1S/C14H8ClNO2/c15-12-10(16)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl1N1O2
Molecular Weight 257.02
AlogP 2.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 60.16
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 82-27-9
NORMAN SUSDAT
FDA SRS YMN8FJ9AB7
PubChem 66504
ChemSpider 59875.0