Geometry & MOs

Info

ID:	219008
PubChem CID:	85090361
Reduced:	ISN2F3O4H14C18 (1)
Stoich.:	ABC2D3E4F14G18 (1)
Weight, g/mol:	538.041726
ΔH_f, kcal/mol:	-241.83
Dipole, Da:	7.33
IP(EA), eV:	-9.74(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3,5-dihydroxy-4-sulfooxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Drug info:

PubChemData

Smile

CC(CS(=O)(=O)C1=CC=C(C=C1)I)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

DOS

IR

Vibrations