Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3070549

Structure

InChI Key PBUKNKCXMIEGOO-UHFFFAOYSA-N
Smiles Cc1c(ccc(c1)N=Nc1ccc(cc1)[N+](=O)[O-])N(CCO)CCO
InChI
InChI=1S/C17H20N4O4/c1-13-12-15(4-7-17(13)20(8-10-22)9-11-23)19-18-14-2-5-16(6-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N4O4
Molecular Weight 344.15
AlogP 3.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 111.56
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 67674-25-3
NORMAN SUSDAT
PubChem 105525
ChemSpider 95160.0