Geometry & MOs

Info

ID:

166513

PubChem CID:

74703611

Reduced:

ClO3N4H8C14 (1)

Stoich.:

AB3C4D8E14 (1)

Weight, g/mol:

301.026762

ΔHf, kcal/mol:

76.31

Dipole, Da:

6.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.043188

Charge, e:

 -1

Chem-info

IUPAC name:

3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)C2=CC=C(O2)C=NN3C=NN=C3)C(=O)[O-]

DOS

IR

Vibrations