Geometry & MOs

Info

ID:	47023
PubChem CID:	10529001
Reduced:	NSeS2C14H14 (1)
Stoich.:	ABC2D14E14 (1)
Weight, g/mol:	487.055789
ΔH_f, kcal/mol:	85.46
Dipole, Da:	5.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776368
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-N-(4-methoxy-3-piperazin-1-ium-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;chloride

Drug info:

PubChemData

Smile

CC1=C2C(=C(N1C3=CC=CC=C3)C)[S+]=C(S2)[Se]C

DOS

IR

Vibrations