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

Structure

InChI Key ZEBQXLTZNFGHKI-UHFFFAOYSA-N
Smiles C(c1ccccc1)[N+]12CN3CN(CN(C3)C1)C2
InChI
InChI=1S/C13H19N4/c1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17/h1-5H,6-12H2/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N4
Molecular Weight 231.16
AlogP 0.7
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 9.72
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 5400-93-1
NORMAN SUSDAT
PubChem 407900
ChemSpider 360909.0