Geometry & MOs

Info

ID:

224117

PubChem CID:

85338366

Reduced:

ClI2O4H19C22 (1)

Stoich.:

AB2C4D19E22 (1)

Weight, g/mol:

648.154643

ΔHf, kcal/mol:

-50.78

Dipole, Da:

4.43

IP(EA), eV:

 -9.02(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-hydroxy-3-[[7-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-6-oxo-6-prop-2-enoxyhex-1-ene-1-diazonium

Drug info:

PubChemData

Smile

CCOC(CC1=CC(=C(C=C1)OCC=CC#CC2=CC(=CC(=C2)I)I)Cl)C(=O)O

DOS

IR

Vibrations