Molecule

ID:6128

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄O₅
Molecular Mass
286.27936
Exact Mass
286.08412355
Charge
0
InChI
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
InChIKey
DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Canonic Smiles
COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O
Isomeric Smiles
c1cc(O)ccc1[C@H]1Oc2c(C(=O)C1)c(cc(c2)OC)O
Calculated Properties
JChem
Acid pKa
8.62401
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.9806783
LogD (pH = 7.4)
2.95584
Log P
2.981002
Molar Refractivity
75.7721
Polarizability
29.1946
Polar Surface Area
75.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.86
LOG S
-3.51
Solubility (Water)
8.83e-02 g/l
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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