Geometry & MOs

Info

ID:	71726
PubChem CID:	48415265
Reduced:	N3O3C20H25 (1)
Stoich.:	A3B3C20D25 (1)
Weight, g/mol:	266.199428
ΔH_f, kcal/mol:	-20.08
Dipole, Da:	9.85
IP(EA), eV:	-8.72(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-(2-methylpropoxy)propan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C#N)OCCCC(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations