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

Structure

InChI Key OETSEAZERPXVGD-UHFFFAOYSA-N
Smiles Cc1ccc(C)c(c1)N=Nc2ccc(N)cc2C
InChI
InChI=1S/C15H17N3/c1-10-4-5-11(2)15(8-10)18-17-14-7-6-13(16)9-12(14)3/h4-9H,16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N3
Molecular Weight 239.14
AlogP 4.61
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.74
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 61931-72-4
NORMAN SUSDAT