Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90970480

Structure

InChI Key MLZSNSFBRPLAPB-UHFFFAOYSA-N
Smiles O=C1C2=NC=CN=C2C(O)N1C=3N=C4N=C(Cl)C=CC4=CC3
InChI
InChI=1/C14H8ClN5O2/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/h1-6,13,21H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8ClN5O2
Molecular Weight 313.04
AlogP 1.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 92.1
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 55112-92-0
NORMAN SUSDAT
PubChem 6453128