Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2066517

Structure

InChI Key QHMDKGRWJVOUFU-UHFFFAOYSA-N
Smiles NC(=O)c1ccc(Cl)c(N)c1
InChI
InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/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 19694-10-1
NORMAN SUSDAT
PubChem 88200
ChemSpider 79569.0