Geometry & MOs

Info

ID:

187

PubChem CID:

2257

Reduced:

N3O9H20C22 (1)

Stoich.:

A3B9C20D22 (1)

Weight, g/mol:

470.119954

ΔHf, kcal/mol:

-220.56

Dipole, Da:

7.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.862420

Charge, e:

 3

Chem-info

IUPAC name:

[5-[(3-azaniumyloxycarbonyl-4-hydroxyphenyl)-(3-azaniumyloxycarbonyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoyl]oxyazanium

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O[NH3+])C3=CC(=C(C=C3)O)C(=O)O[NH3+])C(=O)O[NH3+])O

DOS

IR

Vibrations