Geometry & MOs

Info

ID:	71397
PubChem CID:	48414788
Reduced:	ON5C15H17 (1)
Stoich.:	AB5C15D17 (1)
Weight, g/mol:	402.172562
ΔH_f, kcal/mol:	96.69
Dipole, Da:	3.44
IP(EA), eV:	-8.96(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=NNN=C3C=C2

DOS

IR

Vibrations