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

Structure

InChI Key MQQMJDREBUTCHP-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)N=Nc2cc(OC)c(N)cc2OC
InChI
InChI=1S/C16H19N3O3/c1-4-22-12-7-5-11(6-8-12)18-19-14-10-15(20-2)13(17)9-16(14)21-3/h5-10H,4,17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O3
Molecular Weight 301.14
AlogP 4.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 78.43
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 85098-82-4
NORMAN SUSDAT