Structure

InChI Key ORYDPOVDJJZGHQ-UHFFFAOYSA-N
Smiles Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChI
InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N4O2
Molecular Weight 178.15
AlogP -0.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 92.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 27314-97-2
ChEBI 78887
ChEMBL CHEMBL50882
DrugBank DB04858
FDA SRS 1UD32YR59G
PubChem 135413511
SureChEMBL SCHEMBL4048
ZINC ZINC000001607808