Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7065413

Structure

InChI Key QWNYSSXILSEIKT-UHFFFAOYSA-N
Smiles CN(C)c1c2C(=O)c3c(O)ccc(N(C)C)c3C(=O)c2c(O)cc1
InChI
InChI=1S/C18H18N2O4/c1-19(2)9-5-7-11(21)15-13(9)17(23)16-12(22)8-6-10(20(3)4)14(16)18(15)24/h5-8,21-22H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O4
Molecular Weight 326.13
AlogP 2.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 81.08
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 13324-23-7
NORMAN SUSDAT
PubChem 83344
ChemSpider 75203.0