Geometry & MOs

Info

ID:	71453
PubChem CID:	48414904
Reduced:	OSN6C18H24 (1)
Stoich.:	ABC6D18E24 (1)
Weight, g/mol:	277.09819
ΔH_f, kcal/mol:	79.7
Dipole, Da:	6.24
IP(EA), eV:	-8.57(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(2-chloropyridin-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=NC(=NN12)SC)C)CC(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations