Geometry & MOs

Info

ID:	217817
PubChem CID:	85088429
Reduced:	F4H5C10 (2)
Stoich.:	A4B5C10 (2)
Weight, g/mol:	408.105647
ΔH_f, kcal/mol:	-290.17
Dipole, Da:	2.82
IP(EA), eV:	-9.98(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-3-[[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]butanedioic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=C(C(F)(F)F)F)C#CC(=C(C(F)(F)F)F)C2=CC=CC=C2

DOS

IR

Vibrations