Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069390

Structure

InChI Key ACOHLVVMLNSRSQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(/C=C/c2cnnc3ccccc23)c1
InChI
InChI=1S/C16H11N3O2/c20-19(21)14-5-3-4-12(10-14)8-9-13-11-17-18-16-7-2-1-6-15(13)16/h1-11H/b9-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11N3O2
Molecular Weight 277.09
AlogP 3.71
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 68.92
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 60246-14-2
NORMAN SUSDAT
PubChem 108429
ChemSpider 97487.0