Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3067576

Structure

InChI Key GMXRVALYFNKUTQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)N1N=C(CC1=O)N1CCCC1
InChI
InChI=1S/C13H14N4O3/c18-13-9-12(15-7-1-2-8-15)14-16(13)10-3-5-11(6-4-10)17(19)20/h3-6H,1-2,7-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N4O3
Molecular Weight 274.11
AlogP 1.74
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 79.05
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 30818-17-8
NORMAN SUSDAT
PubChem 169200
ChemSpider 147988.0