Geometry & MOs

Info

ID:	71497
PubChem CID:	48414959
Reduced:	BrN2O3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	342.194343
ΔH_f, kcal/mol:	-42.22
Dipole, Da:	3.55
IP(EA), eV:	-8.86(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Br)C(=O)N2CCN(CC2)CCC#C)OC

DOS

IR

Vibrations