Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00203635

Structure

InChI Key YAWCXNBQBCOBBF-UHFFFAOYSA-N
Smiles Clc1nc2nc(ccc2cc1)N1C(=O)c2nccnc2C1=O
InChI
InChI=1S/C14H6ClN5O2/c15-8-3-1-7-2-4-9(19-12(7)18-8)20-13(21)10-11(14(20)22)17-6-5-16-10/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H6Cl1N5O2
Molecular Weight 311.02
AlogP 1.87
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 1.0
Polar Surface Area 88.94
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 55112-93-1
NORMAN SUSDAT
PubChem 6453129
ChemSpider 4955522.0