Geometry & MOs

Info

ID:	35737
PubChem CID:	7980266
Reduced:	SN2O4H16C18 (1)
Stoich.:	AB2C4D16E18 (1)
Weight, g/mol:	384.114378
ΔH_f, kcal/mol:	-79.88
Dipole, Da:	1.58
IP(EA), eV:	-8.78(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-phenoxyacetate

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC(=C2C#N)NC(=O)COC(=O)COC3=CC=CC=C3

DOS

IR

Vibrations