Geometry & MOs

Info

ID:	47020
PubChem CID:	10528994
Reduced:	BrNO4H18C26 (1)
Stoich.:	ABC4D18E26 (1)
Weight, g/mol:	487.04529
ΔH_f, kcal/mol:	-56.05
Dipole, Da:	8.23
IP(EA), eV:	-8.28(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[[(4-bromophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(=O)N1C2=CC=CC=C2C3=C1C4=C(C5=C3C=C(C=C5)Br)C6=C(O4)C=C(C=C6OC)OC

DOS

IR

Vibrations