Geometry & MOs

Info

ID:	71606
PubChem CID:	48415101
Reduced:	NOC9H12 (2)
Stoich.:	ABC9D12 (2)
Weight, g/mol:	299.109233
ΔH_f, kcal/mol:	-16.25
Dipole, Da:	1.79
IP(EA), eV:	-8.86(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-benzothiazol-6-yl-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCCOC2=CC=CC=C2

DOS

IR

Vibrations