Molecule

ID:133137

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₆
Molecular Mass
258.22796
Exact Mass
258.08518618
Charge
0
InChI
InChI=1S/C10H14N2O6/c1-17-8-5(4-13)18-9(7(8)15)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)
InChIKey
YKNATSNMFLEFRB-UHFFFAOYSA-N
Canonic Smiles
COC1C(CO)OC(C1O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
COC1C(OC(C1O)n1ccc(=O)[nH]c1=O)CO
Calculated Properties
JChem
Acid pKa
9.700939
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.7721426
LogD (pH = 7.4)
-1.7742574
Log P
-1.7721156
Molar Refractivity
57.3168
Polarizability
22.769852
Polar Surface Area
108.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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