Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C7BN4VYW9J
EPA CompTox DTXSID60165700

Structure

InChI Key JVNONOVWALQTEB-UHFFFAOYSA-N
Smiles Clc1nc(NCC=C)nc(NCC=C)n1
InChI
InChI=1S/C9H12ClN5/c1-3-5-11-8-13-7(10)14-9(15-8)12-6-4-2/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl1N5
Molecular Weight 225.08
AlogP 0.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 69.19
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 15468-86-7
NORMAN SUSDAT
FDA SRS C7BN4VYW9J
PubChem 27306
ChemSpider 25414.0