Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00940311

Structure

InChI Key PTWWAHZQIATUFG-UHFFFAOYSA-N
Smiles O=C(OC1N=C(C=2C=CC=CC2)C=3C=C(Cl)C=CC3N(C1=O)C)C
InChI
InChI=1/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClN2O3
Molecular Weight 342.08
AlogP 3.04
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 58.97
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 18818-64-9
NORMAN SUSDAT
PubChem 86793