Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072917

Structure

InChI Key XBRHSBAEGUSQAN-UHFFFAOYSA-N
Smiles COCCCNc1nc(NCCCOC)c(N=Nc2ccc(cc2Cl)N=Nc2ccccc2)c(C)c1C#N
InChI
InChI=1S/C27H31ClN8O2/c1-19-22(18-29)26(30-13-7-15-37-2)32-27(31-14-8-16-38-3)25(19)36-35-24-12-11-21(17-23(24)28)34-33-20-9-5-4-6-10-20/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H2,30,31,32)/b34-33+,36-35+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31Cl1N8O2
Molecular Weight 534.23
AlogP 7.06
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 131.87
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 85392-21-8
NORMAN SUSDAT
PubChem 163457
ChemSpider 143395.0