Geometry & MOs

Info

ID:	81816
PubChem CID:	49855202
Reduced:	SF3O4C22H25 (1)
Stoich.:	AB3C4D22E25 (1)
Weight, g/mol:	467.072485
ΔH_f, kcal/mol:	-307.45
Dipole, Da:	5.16
IP(EA), eV:	-8.99(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(cyanomethyl)-3-(3,4-dichlorophenoxy)propyl]sulfanyl-2-methylphenoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations