Geometry & MOs

Info

ID:	71481
PubChem CID:	48414939
Reduced:	OF3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	403.192963
ΔH_f, kcal/mol:	-82.9
Dipole, Da:	5.3
IP(EA), eV:	-8.89(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)N3CCN(CC3)CCC#C)C(F)(F)F

DOS

IR

Vibrations