Geometry & MOs

Info

ID:

134305

PubChem CID:

51677072

Reduced:

ON6C28H28 (1)

Stoich.:

AB6C28D28 (1)

Weight, g/mol:

457.1849

ΔHf, kcal/mol:

92.15

Dipole, Da:

3.27

IP(EA), eV:

 -8.46(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3Z,4aR,5aR,11aS,12aR)-3-[amino(hydroxy)methylidene]-10-(dimethylamino)-1-(dimethylazaniumyl)-7-hydroxy-2,4,5,6-tetraoxo-1,5a,11,11a,12,12a-hexahydrotetracen-4a-olate

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C(=O)N2CCN([C@@H](C2)C3=NC4=CC=CC=C4N3)CC5=CC=CC=C5C#N

DOS

IR

Vibrations