Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M2JXB2X7H2
EPA CompTox DTXSID7059226

Structure

InChI Key OMIOAPDWNQGXED-UHFFFAOYSA-N
Smiles Nc1cc(ccc1)C(=O)Nc1cc(N)ccc1
InChI
InChI=1S/C13H13N3O/c14-10-4-1-3-9(7-10)13(17)16-12-6-2-5-11(15)8-12/h1-8H,14-15H2,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N3O1
Molecular Weight 227.11
AlogP 2.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 84.63
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 101-12-2
NORMAN SUSDAT
FDA SRS M2JXB2X7H2
PubChem 66859
ChemSpider 60223.0