Geometry & MOs

Info

ID:	81753
PubChem CID:	49855100
Reduced:	FSO4N5H18C23 (1)
Stoich.:	ABC4D5E18F23 (1)
Weight, g/mol:	472.15313
ΔH_f, kcal/mol:	-54.22
Dipole, Da:	8.0
IP(EA), eV:	-8.94(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(O1)C2=CC=C(C=C2)OC3=C(C=CC(=C3)OC(C)CC#N)C(=O)NC4=NC=C(S4)F

DOS

IR

Vibrations