Geometry & MOs

Info

ID:	85153
PubChem CID:	49872098
Reduced:	SO3N4C16H20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	540.161599
ΔH_f, kcal/mol:	-78.18
Dipole, Da:	5.39
IP(EA), eV:	-8.78(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]phenyl]phenoxy]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

C1CN2CCC1C(C2)N3CCN4C5=C(C3=O)C=CC=C5NS4(=O)=O

DOS

IR

Vibrations