Geometry & MOs

Info

ID:

166735

PubChem CID:

74727360

Reduced:

ClN2O4H22C26 (1)

Stoich.:

AB2C4D22E26 (1)

Weight, g/mol:

488.14365

ΔHf, kcal/mol:

-42.98

Dipole, Da:

2.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769582

Charge, e:

 1

Chem-info

IUPAC name:

[2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-bis(2-methylpropyl)azanium

Drug info:

PubChemData

Smile

CCCOC1=CC=CC(=C1)C2C(=C(C3=CC=C(C=C3)Cl)[O-])C(=O)C(=O)N2CC4=CN=CC=C4

DOS

IR

Vibrations