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

Structure

InChI Key FQPWUOTVBNCXQS-UHFFFAOYSA-N
Smiles N#CCCOCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=C1)CCOCCC#N
InChI
InChI=1/C22H23ClN6O4/c23-21-17-20(29(30)31)7-8-22(21)27-26-18-3-5-19(6-4-18)28(11-15-32-13-1-9-24)12-16-33-14-2-10-25/h3-8,17H,1-2,11-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24ClN6O4
Molecular Weight 470.15
AlogP 5.33
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 137.14
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 68391-49-1
NORMAN SUSDAT
PubChem 110114