Geometry & MOs

Info

ID:	71420
PubChem CID:	48414834
Reduced:	OSN4C22H22 (1)
Stoich.:	ABC4D22E22 (1)
Weight, g/mol:	341.156184
ΔH_f, kcal/mol:	115.92
Dipole, Da:	4.36
IP(EA), eV:	-8.86(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzothiazol-2-yl)-1-(4-but-3-ynylpiperazin-1-yl)butan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4

DOS

IR

Vibrations