Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E98XHS3JRE
EPA CompTox DTXSID20233555

Structure

InChI Key NLMCPTOHHZNHMB-UHFFFAOYSA-N
Smiles CCC(=O)Nc1cc(OC)c(N)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C18H16N2O4/c1-3-13(21)20-11-8-12(24-2)16(19)15-14(11)17(22)9-6-4-5-7-10(9)18(15)23/h4-8H,3,19H2,1-2H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N2O4
Molecular Weight 324.11
AlogP 3.05
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 101.98
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 84560-13-4
NORMAN SUSDAT
FDA SRS E98XHS3JRE
PubChem 5743850
ChemSpider 4675537.0