Geometry & MOs

Info

ID:	294167
PubChem CID:	117429523
Reduced:	ClN2O4C11H11 (1)
Stoich.:	AB2C4D11E11 (1)
Weight, g/mol:	270.065887
ΔH_f, kcal/mol:	-77.64
Dipole, Da:	5.52
IP(EA), eV:	-8.84(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropanoic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1)O)Cl)C2=CC(=NO2)N)OC

DOS

IR

Vibrations