Geometry & MOs

Info

ID:	166203
PubChem CID:	74649859
Reduced:	ClSO3N5H16C22 (1)
Stoich.:	ABC3D5E16F22 (1)
Weight, g/mol:	437.164737
ΔH_f, kcal/mol:	54.01
Dipole, Da:	1.51
IP(EA), eV:	-9.35(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[4-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzonitrile

Drug info:

PubChemData

Smile

CN(CC1=NC(=O)C2C(=N1)C=CS2)C(=O)C3=NN(C(=C3)C4=CC=CO4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations