Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90966308

Structure

InChI Key WTUILHKBEDHSAX-UHFFFAOYSA-N
Smiles O1C=2C=CC=CC2C=C(C)C13OC=4C=C(C=CC4C=C3)N(CC)CC
InChI
InChI=1/C22H23NO2/c1-4-23(5-2)19-11-10-17-12-13-22(25-21(17)15-19)16(3)14-18-8-6-7-9-20(18)24-22/h6-15H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23NO2
Molecular Weight 333.17
AlogP 5.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 21.7
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 51988-34-2
NORMAN SUSDAT
PubChem 104047