Geometry & MOs

Info

ID:	64351
PubChem CID:	29199244
Reduced:	O2S2N4C21H29 (1)
Stoich.:	A2B2C4D21E29 (1)
Weight, g/mol:	439.102921
ΔH_f, kcal/mol:	15.7
Dipole, Da:	9.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752240
Charge, e:	1

Chem-info

IUPAC name:

5-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethyl]thiophene-2-sulfonamide

Drug info:

PubChemData

Smile

CCC1=CC=C(S1)S(=O)(=O)NC[C@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C

DOS

IR

Vibrations