Geometry & MOs

Info

ID:	161490
PubChem CID:	57391798
Reduced:	BrNO5H18C21 (1)
Stoich.:	ABC5D18E21 (1)
Weight, g/mol:	550.073213
ΔH_f, kcal/mol:	-52.66
Dipole, Da:	3.66
IP(EA), eV:	-9.02(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-chlorophenyl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C/2\CCC/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C2=O)Br)O

DOS

IR

Vibrations