Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F45VW2087W
EPA CompTox DTXSID901318556

Structure

InChI Key MVKIWCDXKCUDEH-JOCHJYFZSA-N
Smiles CC[C@](COCc1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2
InChI
InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3/t22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H31N1O4
Molecular Weight 373.23
AlogP 4.1
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 40.16
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 123618-00-8
NORMAN SUSDAT
FDA SRS F45VW2087W