Geometry & MOs

Info

ID:	71561
PubChem CID:	48415042
Reduced:	ON3C18H21 (1)
Stoich.:	AB3C18D21 (1)
Weight, g/mol:	256.157563
ΔH_f, kcal/mol:	43.8
Dipole, Da:	4.52
IP(EA), eV:	-8.56(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(4-methylphenyl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=CNC3=CC=CC=C32

DOS

IR

Vibrations