Geometry & MOs

Info

ID:	165266
PubChem CID:	74523998
Reduced:	SO2N4C17H22 (1)
Stoich.:	AB2C4D17E22 (1)
Weight, g/mol:	414.172562
ΔH_f, kcal/mol:	-3.03
Dipole, Da:	12.05
IP(EA), eV:	-7.85(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(3-ethoxycarbonylpiperidin-1-ium-1-yl)-phenylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-olate

Drug info:

PubChemData

Smile

CCC1=NN2C(=C(SC2=N1)C(C3=CC=CO3)[NH+]4CCCC(C4)C)[O-]

DOS

IR

Vibrations