Molecule

ID:129043

General Information
Structure
Molecular Formula
C₁₆H₁₄O₅
Molecular Mass
286.27936
Exact Mass
286.08412355
Charge
0
InChI
InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3
InChIKey
SLFZBNOERHGNMI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)C)O
Isomeric Smiles
Oc1ccc(cc1)C1CC(=O)c2c(O)c(C)c(O)cc2O1
Calculated Properties
JChem
Acid pKa
8.265057
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.347789
LogD (pH = 7.4)
3.2929516
Log P
3.3485293
Molar Refractivity
76.331
Polarizability
29.051517
Polar Surface Area
86.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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