Geometry & MOs

Info

ID:	374028
PubChem CID:	131322662
Reduced:	ClNO3C10H10 (1)
Stoich.:	ABC3D10E10 (1)
Weight, g/mol:	196.037173
ΔH_f, kcal/mol:	-72.4
Dipole, Da:	4.34
IP(EA), eV:	-8.83(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-1-(6-hydroxy-1,3-benzodioxol-5-yl)ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C(C#N)O)Cl)OC

DOS

IR

Vibrations