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

Structure

InChI Key XFWHVVCCAFALIU-UHFFFAOYSA-N
Smiles N#CC1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CC)C(Cl)=C1
InChI
InChI=1/C18H19ClN4/c1-4-23(5-2)15-7-9-17(13(3)10-15)21-22-18-8-6-14(12-20)11-16(18)19/h6-11H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClN4
Molecular Weight 326.13
AlogP 5.78
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 51.75
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 93981-72-7
NORMAN SUSDAT
PubChem 3023169