Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90193096

Structure

InChI Key NLQFSXNYFCJEGX-UHFFFAOYSA-N
Smiles CCn1cc(C(=O)O)c(=O)c2ccc(cc12)c1cc(C)nc(C)c1
InChI
InChI=1S/C19H18N2O3/c1-4-21-10-16(19(23)24)18(22)15-6-5-13(9-17(15)21)14-7-11(2)20-12(3)8-14/h5-10H,4H2,1-3H3,(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N2O3
Molecular Weight 322.13
AlogP 3.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 72.19
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 40034-50-2
NORMAN SUSDAT
PubChem 3016149
ChemSpider 2284148.0