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

Structure

InChI Key PXONGEDHJMHZGT-UHFFFAOYSA-N
Smiles N#CC1=CC(=CC(Br)=C1N=NC2=CC=C(C=C2C)N(CC)CC)C
InChI
InChI=1/C19H21BrN4/c1-5-24(6-2)16-7-8-18(14(4)11-16)22-23-19-15(12-21)9-13(3)10-17(19)20/h7-11H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21BrN4
Molecular Weight 384.09
AlogP 6.2
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 51.75
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 83249-49-4
NORMAN SUSDAT
PubChem 3019164