Geometry & MOs

Info

ID:

169094

PubChem CID:

75062836

Reduced:

BrO4N5C12H14 (1)

Stoich.:

AB4C5D12E14 (1)

Weight, g/mol:

927.171948

ΔHf, kcal/mol:

-138.71

Dipole, Da:

9.37

IP(EA), eV:

 -9.17(-2.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[2-[1-azaniumyl-2-(4-hydroxyphenyl)ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-3-ium-2-yl)-4-oxochromen-7-yl]oxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

C1C(C(=O)NC(=O)N1)NC(=O)C[N+]2=CC=C(C=C2)C(=O)N.[Br-]

DOS

IR

Vibrations