Geometry & MOs

Info

ID:	83644
PubChem CID:	49859569
Reduced:	SO2N3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	165.055169
ΔH_f, kcal/mol:	-8.81
Dipole, Da:	3.86
IP(EA), eV:	-9.02(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

3-cyclohexa-1,3-dien-1-yl-2-oxopropanoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)C(C#N)SCC(C(=O)[O-])[NH3+]

DOS

IR

Vibrations