Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30918008

Structure

InChI Key VADNTLNWICTOOR-UHFFFAOYSA-N
Smiles OC1=CC=C(N)C2=C1C(O)C=3C(=CC=C(O)C3C2O)NC
InChI
InChI=1/C15H16N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18)4-2-6(16)10(12)14(13)20/h2-5,14-15,17-21H,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N2O4
Molecular Weight 288.11
AlogP 1.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 1.0
Polar Surface Area 118.97
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 93778-48-4
NORMAN SUSDAT
PubChem 3022338