Geometry & MOs

Info

ID:

392750

PubChem CID:

135017841

Reduced:

N2O7H13C19 (2)

Stoich.:

A2B7C13D19 (2)

Weight, g/mol:

764.160202

ΔHf, kcal/mol:

-315.88

Dipole, Da:

9.9

IP(EA), eV:

 -8.55(-2.56)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1([C@H](C(=O)C2=C3C(=C(C4=C(C=CC(=O)C4=C3O)O)[O-])C(=C2[C@H]1O)[N+]#N)C5C(=O)C6=C7C(=C(C8=C(C=CC(=O)C8=C7O)O)[O-])C(=C6[C@H](C5(CC)O)O)[N+]#N)O

DOS

IR

Vibrations