Geometry & MOs

Info

ID:	413191
PubChem CID:	135086137
Reduced:	N2O4H16C19 (1)
Stoich.:	A2B4C16D19 (1)
Weight, g/mol:	505.130757
ΔH_f, kcal/mol:	-64.01
Dipole, Da:	4.66
IP(EA), eV:	-8.69(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethynyl]-2H-benzimidazole-1,3-dicarboxylate

Drug info:

PubChemData

Smile

COC(=O)N1C(N(C2=CC=CC=C21)C(=O)OC)C#CC3=CC=CC=C3

DOS

IR

Vibrations