Geometry & MOs

Info

ID:

135925

PubChem CID:

51957050

Reduced:

S2N3O6C19H20 (1)

Stoich.:

A2B3C6D19E20 (1)

Weight, g/mol:

451.087178

ΔHf, kcal/mol:

-133.79

Dipole, Da:

8.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778568

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-5-[[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]sulfamoyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)N=C3CCCN3C)C(=O)[O-]

DOS

IR

Vibrations