Molecule

ID:131520

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₆
Molecular Mass
256.25184
Exact Mass
256.09468823
Charge
0
InChI
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2
InChIKey
NEZJDVYDSZTRFS-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2ccccc2)C(C(C1O)O)O
Isomeric Smiles
c1ccc(cc1)OC1C(C(C(C(O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
12.200142
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.59838766
LogD (pH = 7.4)
-0.59839445
Log P
-0.5983876
Molar Refractivity
60.1833
Polarizability
24.608507
Polar Surface Area
99.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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