Geometry & MOs

Info

ID:

81901

PubChem CID:

49855329

Reduced:

SF3O6C18H19 (1)

Stoich.:

AB3C6D18E19 (1)

Weight, g/mol:

1198.243776

ΔHf, kcal/mol:

-374.88

Dipole, Da:

5.84

IP(EA), eV:

 -10.28(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

Drug info:

PubChemData

Smile

CC1(CCC(=O)C(C1=O)C(=O)C2=C(C(=C(C=C2)C(F)(F)F)S(=O)(=O)C)OC)C

DOS

IR

Vibrations