Geometry & MOs

Info

ID:	218763
PubChem CID:	85089935
Reduced:	O5N6C26H30 (1)
Stoich.:	A5B6C26D30 (1)
Weight, g/mol:	506.161054
ΔH_f, kcal/mol:	-103.27
Dipole, Da:	9.86
IP(EA), eV:	-9.0(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenylsulfanyl-4-[2,2,6-tris(ethoxycarbonyl)-5-oxocyclohexyl]but-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)(CNC(=O)COC1=CC2=C(C=C1)NC3=NC(=O)CN3C2)NCC(COC4=CC=CC=C4C#N)O

DOS

IR

Vibrations