Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80223851

Structure

InChI Key LHEPTIRLRDQRQR-UHFFFAOYSA-N
Smiles Cc1ccccc1Oc1c(N)ccc(Oc2c(C)cccc2)c1
InChI
InChI=1S/C20H19NO2/c1-14-7-3-5-9-18(14)22-16-11-12-17(21)20(13-16)23-19-10-6-4-8-15(19)2/h3-13H,21H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N1O2
Molecular Weight 305.14
AlogP 5.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 44.48
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 73637-04-4
NORMAN SUSDAT
PubChem 51951
ChemSpider 46991.0