Geometry & MOs

Info

ID:	36886
PubChem CID:	8014248
Reduced:	SO5C18H18 (1)
Stoich.:	AB5C18D18 (1)
Weight, g/mol:	423.195368
ΔH_f, kcal/mol:	-144.03
Dipole, Da:	7.09
IP(EA), eV:	-8.72(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[2-[[(6S)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)COC(=O)C2=C(C=C(C=C2)SC)OC

DOS

IR

Vibrations