Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0072801

Structure

InChI Key IYVJKFRNPLTKPN-UHFFFAOYSA-N
Smiles CCCC(=O)Nc1cc(ccc1N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N)N(CC)CC
InChI
InChI=1S/C22H23N7O3/c1-4-7-21(30)25-20-12-17(28(5-2)6-3)8-9-19(20)26-27-22-15(13-23)10-18(29(31)32)11-16(22)14-24/h8-12H,4-7H2,1-3H3,(H,25,30)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N7O3
Molecular Weight 433.19
AlogP 5.99
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 151.27
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 75125-56-3
NORMAN SUSDAT
PubChem 166448
ChemSpider 145688.0