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

Structure

InChI Key RBTJRVXVFMHGPM-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1
InChI
InChI=1/C12H11N5O2/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)17(18)19/h1-7H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N5O2
Molecular Weight 257.09
AlogP 3.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 119.9
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 25910-57-0
NORMAN SUSDAT
PubChem 117661