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

Structure

InChI Key MAAZBPYSPLJNLQ-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC=C(N=NC2=CC=C(N)C=C2)C(Cl)=C1
InChI
InChI=1/C12H9ClN4O2/c13-11-7-10(17(18)19)5-6-12(11)16-15-9-3-1-8(14)2-4-9/h1-7H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10ClN4O2
Molecular Weight 276.04
AlogP 4.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 93.88
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 52735-98-5
NORMAN SUSDAT
PubChem 104305