Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20886444

Structure

InChI Key KROVXDRIZCELEG-UHFFFAOYSA-N
Smiles O=C1N(N=C(C)C1N=NC2=CC(OC)=C(Cl)C=C2OC)C=3C=CC=CC3
InChI
InChI=1/C18H17ClN4O3/c1-11-17(18(24)23(22-11)12-7-5-4-6-8-12)21-20-14-10-15(25-2)13(19)9-16(14)26-3/h4-10,17H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17ClN4O3
Molecular Weight 372.1
AlogP 4.23
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 75.85
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 61550-76-3
NORMAN SUSDAT
PubChem 108555