Molecule

ID:1405

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O₆
Molecular Mass
262.1918432
Exact Mass
262.0601143
Charge
0
InChI
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
InChIKey
FHIDNBAQOFJWCA-UAKXSSHOSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(=O)[nH]c1=O
Isomeric Smiles
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
7.674215
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.2186642
LogD (pH = 7.4)
-2.3983889
Log P
-2.2157993
Molar Refractivity
52.7685
Polarizability
20.810516
Polar Surface Area
119.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.35
LOG S
-0.64
Solubility (Water)
6.07e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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