Geometry & MOs

Info

ID:	71760
PubChem CID:	48415335
Reduced:	ON3C21H25 (1)
Stoich.:	AB3C21D25 (1)
Weight, g/mol:	378.09429
ΔH_f, kcal/mol:	32.8
Dipole, Da:	3.51
IP(EA), eV:	-8.34(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-4-methoxyphenyl)-1-(4-but-3-ynylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=CC3=C2NC4=C3CCCC4

DOS

IR

Vibrations