Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90975551

Structure

InChI Key OOBOPFKBJZPFHL-UHFFFAOYSA-N
Smiles O=C1C=CC2=NC=3C=CC(O)=CC3C4(C2=C1)C(=C(C(=O)C(=C4C)C)C)C
InChI
InChI=1/C22H19NO3/c1-11-13(3)22(14(4)12(2)21(11)26)17-9-15(24)5-7-19(17)23-20-8-6-16(25)10-18(20)22/h5-10,24H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19NO3
Molecular Weight 345.14
AlogP 4.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 66.73
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 60120-71-0
NORMAN SUSDAT
PubChem 108891