Geometry & MOs

Info

ID:

166724

PubChem CID:

74724892

Reduced:

SO3N5C26H34 (1)

Stoich.:

AB3C5D26E34 (1)

Weight, g/mol:

366.206919

ΔHf, kcal/mol:

-52.58

Dipole, Da:

7.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.912876

Charge, e:

 1

Chem-info

IUPAC name:

[6-hydroxy-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl-dipropylazanium

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)OC)C)C(=O)C(C)SC2=NN=C(N2C3=CC=CC=C3)C(C)[NH+]4CCCCC4

DOS

IR

Vibrations