Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70237003

Structure

InChI Key OABRACVPJGRIOI-UHFFFAOYSA-N
Smiles Cc1cc(Cl)c(N2N=C(CC2=O)NC(=O)c2cc(N)ccc2)c(C)c1
InChI
InChI=1S/C18H17ClN4O2/c1-10-6-11(2)17(14(19)7-10)23-16(24)9-15(22-23)21-18(25)12-4-3-5-13(20)8-12/h3-8H,9,20H2,1-2H3,(H,21,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17Cl1N4O2
Molecular Weight 356.1
AlogP 3.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 87.79
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 88372-24-1
NORMAN SUSDAT
PubChem 3021258
ChemSpider 2287930.0