Geometry & MOs

Info

ID:	147874
PubChem CID:	53787532
Reduced:	N4O5H9C11 (1)
Stoich.:	A4B5C9D11 (1)
Weight, g/mol:	881.7908
ΔH_f, kcal/mol:	-32.18
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.086008
Charge, e:	0

Chem-info

IUPAC name:

2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-1,2,3,4,4a,5,7,8,8a,9,9a,10a-dodecahydroxanthene-9-carbonyl)cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)ON2C(=CC(=C2O)O)O)N[N+]#N

DOS

IR

Vibrations