Geometry & MOs

Info

ID:

145300

PubChem CID:

53494683

Reduced:

NaN8O9C68H70 (1)

Stoich.:

AB8C9D68E70 (1)

Weight, g/mol:

464.125133

ΔHf, kcal/mol:

-234.94

Dipole, Da:

13.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.294026

Charge, e:

 0

Chem-info

IUPAC name:

(Z,5R)-5-(4-chlorophenyl)-2-diazonio-7-(1-methylimidazol-2-yl)-3,7-dioxo-1-phenylmethoxyhept-1-en-1-olate

Drug info:

PubChemData

Smile

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C=C)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C.[Na+]

DOS

IR

Vibrations