Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071955

Structure

InChI Key DAHSRRGMYJJGTF-UHFFFAOYSA-N
Smiles CC(C)Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
InChI
InChI=1S/C17H16N2O4/c1-7(2)19-9-4-6-11(21)15-13(9)17(23)14-10(20)5-3-8(18)12(14)16(15)22/h3-7,19-21H,18H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16N2O4
Molecular Weight 312.11
AlogP 2.28
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 112.65
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 69093-18-1
NORMAN SUSDAT
PubChem 112237
ChemSpider 100610.0