Geometry & MOs

Info

ID:	343250
PubChem CID:	127266423
Reduced:	ClN2O2C12H13 (1)
Stoich.:	AB2C2D12E13 (1)
Weight, g/mol:	425.140927
ΔH_f, kcal/mol:	-61.26
Dipole, Da:	8.44
IP(EA), eV:	-9.52(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-benzimidazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)O)C2=CN(N=C2)C.Cl

DOS

IR

Vibrations