Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5069548

Structure

InChI Key SSVJBYGRIFCYNI-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)CCC(=O)O)c(cc1)N=Nc1c(ccc(Cl)c1)C#N
InChI
InChI=1S/C21H22ClN5O3/c1-3-27(4-2)16-7-8-17(19(12-16)24-20(28)9-10-21(29)30)25-26-18-11-15(22)6-5-14(18)13-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,28)(H,29,30)/b26-25-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22Cl1N5O3
Molecular Weight 427.14
AlogP 5.93
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 121.64
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 62163-33-1
NORMAN SUSDAT
PubChem 112816
ChemSpider 101112.0