Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0E91VA2HX9
EPA CompTox DTXSID4067569

Structure

InChI Key JRZNCVVXDWABEX-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)N1N=C(CC1=O)N1CCCC1
InChI
InChI=1S/C13H16N4O/c14-10-3-5-11(6-4-10)17-13(18)9-12(15-17)16-7-1-2-8-16/h3-6H,1-2,7-9,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N4O1
Molecular Weight 244.13
AlogP 1.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 61.93
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 30707-77-8
NORMAN SUSDAT
FDA SRS 0E91VA2HX9
PubChem 100660
ChemSpider 90946.0