Molecule

ID:73271

General Information
Structure
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Molecular Formula
C₁₁H₁₄O₅
Molecular Mass
226.22586
Exact Mass
226.08412355
Charge
0
InChI
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
InChIKey
AZKVWQKMDGGDSV-BCMRRPTOSA-N
Canonic Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O
Isomeric Smiles
O1C=C([C@@H]2[C@H]([C@@H]1O)C(=CC2)CO)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.036946
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4438958
LogD (pH = 7.4)
-0.44390568
Log P
-0.44389567
Molar Refractivity
56.0933
Polarizability
21.838507
Polar Surface Area
75.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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