Geometry & MOs

Info

ID:	49500
PubChem CID:	11533125
Reduced:	SO4N5C24H27 (1)
Stoich.:	AB4C5D24E27 (1)
Weight, g/mol:	479.99394
ΔH_f, kcal/mol:	-30.28
Dipole, Da:	2.72
IP(EA), eV:	-8.86(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[3-bromo-5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]ethyl]benzoic acid

Drug info:

PubChemData

Smile

C1C2CN(CC(O2)CN1CCNS(=O)(=O)C3=CC=CC=C3C#N)CCOC4=CC=C(C=C4)C#N

DOS

IR

Vibrations