Geometry & MOs

Info

ID:	71695
PubChem CID:	48415216
Reduced:	N4O4C21H26 (1)
Stoich.:	A4B4C21D26 (1)
Weight, g/mol:	320.119464
ΔH_f, kcal/mol:	-87.38
Dipole, Da:	2.97
IP(EA), eV:	-8.97(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3-methylsulfonylphenyl)methanone

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=O)N1)CC(=O)N2CCN(CC2)CCC#C)C3=CC=C(C=C3)OC

DOS

IR

Vibrations