Geometry & MOs

Info

ID:	71197
PubChem CID:	48414434
Reduced:	OSF2N2C16H18 (1)
Stoich.:	ABC2D2E16F18 (1)
Weight, g/mol:	294.093519
ΔH_f, kcal/mol:	-65.17
Dipole, Da:	3.3
IP(EA), eV:	-9.06(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(C=C2)SC(F)F

DOS

IR

Vibrations