Geometry & MOs

Info

ID:	393106
PubChem CID:	135019387
Reduced:	O2N6H12C19 (1)
Stoich.:	A2B6C12D19 (1)
Weight, g/mol:	198.089209
ΔH_f, kcal/mol:	113.22
Dipole, Da:	4.45
IP(EA), eV:	-9.1(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1S,2S)-2-hydroxy-5-oxocyclohex-3-en-1-yl]acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(C3(C4=CC=CC=C4NC3=O)C(=C(O2)N)C#N)N=[N+]=[N-]

DOS

IR

Vibrations