Geometry & MOs

Info

ID:	174200
PubChem CID:	75739431
Reduced:	ClSO2N4H20C23 (1)
Stoich.:	ABC2D4E20F23 (1)
Weight, g/mol:	498.9882
ΔH_f, kcal/mol:	24.49
Dipole, Da:	3.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816963
Charge, e:	1

Chem-info

IUPAC name:

5-bromo-2-iodo-N-(2-phenyl-2-pyrrolidin-1-ium-1-ylethyl)benzamide

Drug info:

PubChemData

Smile

CC1=CN=C(C=C1)[NH+]2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=C(C(=CC=C4)Cl)C

DOS

IR

Vibrations