Geometry & MOs

Info

ID:	88678
PubChem CID:	49956057
Reduced:	ClN2S2O4C17H20 (1)
Stoich.:	AB2C2D4E17F20 (1)
Weight, g/mol:	397.179514
ΔH_f, kcal/mol:	-68.38
Dipole, Da:	2.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

(5-ethyl-1,3-dimethylindol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;chloride

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=CS1)S(=O)(=O)N2CCN(CC2)CC3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations