Geometry & MOs

Info

ID:	263133
PubChem CID:	103341399
Reduced:	BrSO2N3C13H20 (1)
Stoich.:	ABC2D3E13F20 (1)
Weight, g/mol:	201.078979
ΔH_f, kcal/mol:	-65.39
Dipole, Da:	11.04
IP(EA), eV:	-8.89(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-2-(1H-pyrrol-2-yl)benzoic acid

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C1=CN=C(C=C1)N2CCCCC2CBr

DOS

IR

Vibrations