Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QLZ8CZU2AZ
EPA CompTox DTXSID3063675

Structure

InChI Key NLNRQJQXCQVDQJ-UHFFFAOYSA-N
Smiles Nc1c(N)cc(cc1)C(=O)c1cc(N)c(N)cc1
InChI
InChI=1S/C13H14N4O/c14-9-3-1-7(5-11(9)16)13(18)8-2-4-10(15)12(17)6-8/h1-6H,14-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N4O1
Molecular Weight 242.12
AlogP 1.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 121.15
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 5007-67-0
NORMAN SUSDAT
FDA SRS QLZ8CZU2AZ
PubChem 78707
ChemSpider 71053.0