Geometry & MOs

Info

ID:	71586
PubChem CID:	48415077
Reduced:	ON2C16H20 (1)
Stoich.:	AB2C16D20 (1)
Weight, g/mol:	321.088019
ΔH_f, kcal/mol:	25.59
Dipole, Da:	3.51
IP(EA), eV:	-8.83(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations