Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00233553

Structure

InChI Key MOVOTTROWDMWRQ-CYYJNZCTSA-N
Smiles Cc1c(N)ccc(N=Nc2cccc(c2C)c2c(N)c(C)c(N)cc2)c1N
InChI
InChI=1S/C21H24N6/c1-11-14(15-7-8-16(22)12(2)20(15)24)5-4-6-18(11)26-27-19-10-9-17(23)13(3)21(19)25/h4-10H,22-25H2,1-3H3/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N6
Molecular Weight 360.21
AlogP 5.02
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 128.8
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 84560-07-6
NORMAN SUSDAT
ChemSpider 57494898.0