Geometry & MOs

Info

ID:	70311
PubChem CID:	48413170
Reduced:	SN3O3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	337.065176
ΔH_f, kcal/mol:	-12.7
Dipole, Da:	4.93
IP(EA), eV:	-8.87(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-but-3-ynylpiperazin-1-yl)sulfonyl-2-chlorobenzonitrile

Drug info:

PubChemData

Smile

COC1=C2C(=C(C=C1)S(=O)(=O)N3CCN(CC3)CCC#C)C=CC=N2

DOS

IR

Vibrations