Molecule

ID:106088

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₁₀
Molecular Mass
346.28672
Exact Mass
346.08999678
Charge
0
InChI
InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2
InChIKey
QCWSXSAFDSGKAT-UHFFFAOYSA-N
Canonic Smiles
OCC1OC2C(C(C1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC.O
Isomeric Smiles
O.COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O
Calculated Properties
JChem
Acid pKa
8.622673
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-1.2271476
LogD (pH = 7.4)
-1.2519192
Log P
-1.226823
Molar Refractivity
73.365295
Polarizability
29.092525
Polar Surface Area
145.91
Rotatable Bonds
2
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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