Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2LP301A921
EPA CompTox DTXSID70231642

Structure

InChI Key VQYLGVVODFDFNK-UHFFFAOYSA-N
Smiles COc1cc2CC(=NN=C(c3cccc(Cl)c3)c2cc1OC)C
InChI
InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17Cl1N2O2
Molecular Weight 328.1
AlogP 4.13
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 43.18
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 82230-53-3
NORMAN SUSDAT
FDA SRS 2LP301A921