Geometry & MOs

Info

ID:	60047
PubChem CID:	26666859
Reduced:	SN2O2C21H22 (1)
Stoich.:	AB2C2D21E22 (1)
Weight, g/mol:	427.144001
ΔH_f, kcal/mol:	-27.54
Dipole, Da:	4.26
IP(EA), eV:	-8.98(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(3-acetylphenyl)-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)OCC(=O)N2CCC[C@@H]2C3=NC4=CC=CC=C4S3)C

DOS

IR

Vibrations