Geometry & MOs

Info

ID:

192382

PubChem CID:

78263364

Reduced:

ClN2O6H16C25 (1)

Stoich.:

AB2C6D16E25 (1)

Weight, g/mol:

496.046701

ΔHf, kcal/mol:

-98.68

Dipole, Da:

4.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.786898

Charge, e:

 -1

Chem-info

IUPAC name:

3-[3-[[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=O)C(=CC3=C(C=CC(=C3)Cl)OCC4=CC=C(C=C4)C(=O)[O-])C(=O)NC2=O

DOS

IR

Vibrations