Geometry & MOs

Info

ID:

392747

PubChem CID:

135017837

Reduced:

N4O13H24C38 (1)

Stoich.:

A4B13C24D38 (1)

Weight, g/mol:

744.133987

ΔHf, kcal/mol:

-212.77

Dipole, Da:

5.62

IP(EA), eV:

 -8.33(-2.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C(C2=C(C3=C(C4=C(C=CC(=O)C4=C(C3=C2C(=C1[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)O)O)O)O)[N+]#N)[O-]

DOS

IR

Vibrations