Geometry & MOs

Info

ID:	121392
PubChem CID:	50766387
Reduced:	SN2O4C26H28 (1)
Stoich.:	AB2C4D26E28 (1)
Weight, g/mol:	488.209341
ΔH_f, kcal/mol:	-110.04
Dipole, Da:	9.87
IP(EA), eV:	-8.91(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)N3CCC(CC3)CC4=CC=CC=C4)C(=O)O

DOS

IR

Vibrations