Geometry & MOs

Info

ID:	198312
PubChem CID:	79084550
Reduced:	BrSN2O4C13H13 (1)
Stoich.:	ABC2D4E13F13 (1)
Weight, g/mol:	308.083078
ΔH_f, kcal/mol:	-95.25
Dipole, Da:	4.04
IP(EA), eV:	-8.6(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2,5-dimethylpyrrol-1-yl)sulfamoylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(N1NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Br)C

DOS

IR

Vibrations