Geometry & MOs

Info

ID:

392749

PubChem CID:

135017840

Reduced:

N4O13H26C38 (1)

Stoich.:

A4B13C26D38 (1)

Weight, g/mol:

762.144552

ΔHf, kcal/mol:

-165.78

Dipole, Da:

8.23

IP(EA), eV:

 -7.92(-2.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R)-11-diazonio-3-[(1R,3R)-11-diazonio-2-ethyl-1,2,5,9-tetrahydroxy-10-oxido-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-2-ethyl-1,2,5,9-tetrahydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate

Drug info:

PubChemData

Smile

CCC1=C(C(=C2C(=C(C3=C(C4=C(C(=O)C=CC4=O)C(=C23)O)O)[N+]#N)[C@H]1O)O)[C@H]5C(=O)C6=C7C(=C(C8=C(C=CC(=O)C8=C7O)O)O)C(=C6[C@H]([C@@]5(CC)O)O)[N+]#N

DOS

IR

Vibrations