Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 184185N98V
EPA CompTox DTXSID9058868

Structure

InChI Key SDICTISQCKLMEB-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(C(=O)c2c(N)cc1)c(ccc3)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O4/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17(20)21)10(6)14(12)19/h1-5H,15-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9N3O4
Molecular Weight 283.06
AlogP 1.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 129.32
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 82-33-7
NORMAN SUSDAT
FDA SRS 184185N98V
PubChem 4421615
ChemSpider 3621963.0