Geometry & MOs

Info

ID:	70313
PubChem CID:	48413172
Reduced:	ClSN3O4C14H16 (1)
Stoich.:	ABC3D4E14F16 (1)
Weight, g/mol:	329.119798
ΔH_f, kcal/mol:	-6.84
Dipole, Da:	3.08
IP(EA), eV:	-9.03(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-but-3-ynylpiperazin-1-yl)sulfonylisoquinoline

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations