Geometry & MOs

Info

ID:	36294
PubChem CID:	8001223
Reduced:	F3N3O3C21H23 (1)
Stoich.:	A3B3C3D21E23 (1)
Weight, g/mol:	397.098394
ΔH_f, kcal/mol:	-226.53
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753705
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(2-phenoxyphenyl)sulfamoyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC2=CC=CC=C2N1C(=O)C[NH+](C)CC(=O)NC3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations