Geometry & MOs

Info

ID:	71229
PubChem CID:	48414485
Reduced:	FN2O2C18H23 (1)
Stoich.:	AB2C2D18E23 (1)
Weight, g/mol:	295.168462
ΔH_f, kcal/mol:	-59.08
Dipole, Da:	3.83
IP(EA), eV:	-8.81(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCC(=O)N2CCN(CC2)CCC#C)F

DOS

IR

Vibrations