Geometry & MOs

Info

ID:	71259
PubChem CID:	48414530
Reduced:	BrON3C21H22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	374.141262
ΔH_f, kcal/mol:	67.69
Dipole, Da:	4.68
IP(EA), eV:	-9.25(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=N1)C2=CC(=CC=C2)Br)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations