Geometry & MOs

Info

ID:	70330
PubChem CID:	48413197
Reduced:	SN3O4C15H19 (1)
Stoich.:	AB3C4D15E19 (1)
Weight, g/mol:	370.075406
ΔH_f, kcal/mol:	-13.44
Dipole, Da:	3.37
IP(EA), eV:	-9.13(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(4-but-3-ynylpiperazin-1-yl)sulfonyl-4-chlorobenzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1S(=O)(=O)N2CCN(CC2)CCC#C)[N+](=O)[O-]

DOS

IR

Vibrations