Geometry & MOs

Info

ID:	71540
PubChem CID:	48415018
Reduced:	BrN2O2C16H19 (1)
Stoich.:	AB2C2D16E19 (1)
Weight, g/mol:	330.194343
ΔH_f, kcal/mol:	-4.56
Dipole, Da:	4.99
IP(EA), eV:	-8.73(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)propan-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)Br)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations