Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068436

Structure

InChI Key NSFAEYWEEUWUQO-UHFFFAOYSA-N
Smiles Cc1c(N/N=C2/C(=O)NC(=O)C(=C2C)C#N)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O4/c1-7-5-9(19(22)23)3-4-11(7)17-18-12-8(2)10(6-15)13(20)16-14(12)21/h3-5,17H,1-2H3,(H,16,20,21)/b18-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11N5O4
Molecular Weight 313.08
AlogP 2.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 140.98
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 42939-86-6
NORMAN SUSDAT
ChemSpider 7852041.0