Geometry & MOs

Info

ID:	81815
PubChem CID:	49855201
Reduced:	SN2O4C23H24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	442.142565
ΔH_f, kcal/mol:	-80.5
Dipole, Da:	7.22
IP(EA), eV:	-8.92(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenoxy]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)SCC(CC#N)COC2=CC=C(C=C2)C#N)OC(C)(C)C(=O)O

DOS

IR

Vibrations