Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A8NR6PP85T
EPA CompTox DTXSID90181271

Structure

InChI Key RQBIGPMJQUKYAH-UHFFFAOYSA-N
Smiles Nc1ccc(Oc2cc(N)c(N)cc2)cc1N
InChI
InChI=1S/C12H14N4O/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6H,13-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N4O1
Molecular Weight 230.12
AlogP 1.81
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 113.31
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2676-59-7
NORMAN SUSDAT
FDA SRS A8NR6PP85T
PubChem 75887
ChemSpider 68392.0