Geometry & MOs

Info

ID:	14748
PubChem CID:	419439
Reduced:	O3H7C8 (3)
Stoich.:	A3B7C8 (3)
Weight, g/mol:	453.118557
ΔH_f, kcal/mol:	-280.63
Dipole, Da:	7.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.428505
Charge, e:	1

Chem-info

IUPAC name:

benzoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.C1=CC=C(C=C1)C(=O)O

DOS

IR

Vibrations