Molecule

ID:3774

General Information
Structure
Molecular Formula
C₁₂H₂₁FO₁₀
Molecular Mass
344.2875432
Exact Mass
344.11187509
Charge
0
InChI
InChI=1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4+,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1
InChIKey
KWMZPXRIEZDXAQ-DHRRBEGDSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1F)O)O)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@H]2CO)[C@H](F)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.280013
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-3.8122838
LogD (pH = 7.4)
-3.8123403
Log P
-3.812283
Molar Refractivity
66.6446
Polarizability
28.150331
Polar Surface Area
169.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.09
LOG S
-0.07
Solubility (Water)
2.90e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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