Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50885304

Structure

InChI Key UEULCXCLKPGFQR-UHFFFAOYSA-N
Smiles O=C1N(C(=O)C2C3C=CC(C3)C12)CCN4C(=O)C5C6C=CC(C6)C5C4=O
InChI
InChI=1/C20H20N2O4/c23-17-13-9-1-2-10(7-9)14(13)18(24)21(17)5-6-22-19(25)15-11-3-4-12(8-11)16(15)20(22)26/h1-4,9-16H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2O4
Molecular Weight 352.14
AlogP 0.6
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 74.76
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 25502-52-7
NORMAN SUSDAT
PubChem 117254