Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2HME96T5YU
EPA CompTox DTXSID8066923

Structure

InChI Key RPAUNJMPBLFVQL-UHFFFAOYSA-N
Smiles Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O4/c15-8-5-9(17(20)21)12(16)11-10(8)13(18)6-3-1-2-4-7(6)14(11)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 23677-62-5
NORMAN SUSDAT
FDA SRS 2HME96T5YU
PubChem 3103608
ChemSpider 2358256.0