Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QWK47WT7CP
EPA CompTox DTXSID70199990

Structure

InChI Key DNRVZOZGQHHDAT-UHFFFAOYSA-N
Smiles NC(=O)c1cc(Cl)ccc1N
InChI
InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1N2O1
Molecular Weight 170.02
AlogP 1.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 70.1
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5202-85-7
NORMAN SUSDAT
FDA SRS QWK47WT7CP
PubChem 78876
ChemSpider 71076.0