Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SK2QJA32RT
EPA CompTox DTXSID80198676

Structure

InChI Key JXTRWBHIQTVXTI-UHFFFAOYSA-N
Smiles CN(C)c1n[n+]([O-])c2cc(C)ccc2n1
InChI
InChI=1S/C10H12N4O/c1-7-4-5-8-9(6-7)14(15)12-10(11-8)13(2)3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N4O1
Molecular Weight 204.1
AlogP 0.64
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 55.96
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 50632-92-3
NORMAN SUSDAT
FDA SRS SK2QJA32RT
PubChem 6452226
ChemSpider 4954665.0