Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7W576V407R
EPA CompTox DTXSID20874048

Structure

InChI Key PMJXPPBTJCUKGB-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)N=Nc2n(C)nc[n+]2C
InChI
InChI=1S/C12H17N6/c1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4/h5-9H,1-4H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N6
Molecular Weight 245.15
AlogP -0.15
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 50.48
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 12221-52-2
NORMAN SUSDAT
FDA SRS 7W576V407R
PubChem 91569
ChemSpider 82681.0