Geometry & MOs

Info

ID:

392748

PubChem CID:

135017839

Reduced:

N4O13H24C38 (1)

Stoich.:

A4B13C24D38 (1)

Weight, g/mol:

746.149637

ΔHf, kcal/mol:

-271.96

Dipole, Da:

3.75

IP(EA), eV:

 -8.75(-2.29)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

(1S)-3-[(1R,2S,3R)-11-diazonio-2-ethyl-1,2,5,9,10-pentahydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-2-ethyl-1,4,5,10-tetrahydroxy-6,9-dioxo-1H-benzo[b]fluorene-11-diazonium

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