Geometry & MOs

Info

ID:	64391
PubChem CID:	29199453
Reduced:	SO3N4C25H35 (1)
Stoich.:	AB3C4D25E35 (1)
Weight, g/mol:	470.235162
ΔH_f, kcal/mol:	-39.66
Dipole, Da:	9.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752128
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-2-(1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylpropoxy)benzenesulfonamide

Drug info:

PubChemData

Smile

CC(C)COC1=CC=C(C=C1)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C

DOS

IR

Vibrations