Geometry & MOs

Info

ID:	81754
PubChem CID:	49855101
Reduced:	SF3O5C23H27 (1)
Stoich.:	AB3C5D23E27 (1)
Weight, g/mol:	441.19738
ΔH_f, kcal/mol:	-355.79
Dipole, Da:	2.38
IP(EA), eV:	-9.04(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(cyanomethyl)-3-(4-propan-2-ylphenoxy)propyl]sulfanyl-2-methylphenoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CCC(COC1=CC=C(C=C1)OC(F)(F)F)CSC2=CC(=C(C=C2)OC(C)(C)C(=O)O)C

DOS

IR

Vibrations