Geometry & MOs

Info

ID:

218383

PubChem CID:

85089259

Reduced:

N2O9H19C22 (1)

Stoich.:

A2B9C19D22 (1)

Weight, g/mol:

454.137616

ΔHf, kcal/mol:

-269.19

Dipole, Da:

3.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.835279

Charge, e:

 0

Chem-info

IUPAC name:

tetramethyl 5-cyano-12-methyl-14-azatetracyclo[7.2.2.12,5.08,14]tetradeca-3,6,10,12-tetraene-3,4,10,11-tetracarboxylate

Drug info:

PubChemData

Smile

CC(=O)OC1C(C2=C(C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)[N+]#N)C(C1(C)O)OC(=O)C)O

DOS

IR

Vibrations