Geometry & MOs

Info

ID:	71624
PubChem CID:	48415124
Reduced:	N2O2C21H22 (1)
Stoich.:	A2B2C21D22 (1)
Weight, g/mol:	321.088019
ΔH_f, kcal/mol:	26.97
Dipole, Da:	4.06
IP(EA), eV:	-8.84(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3

DOS

IR

Vibrations