Molecule

ID:129360

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
InChIKey
DJOJDHGQRNZXQQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(cc1)O
Isomeric Smiles
COc1cc(c2C(=O)CC(Oc2c1)c1ccc(cc1)O)O
Calculated Properties
JChem
Acid pKa
9.331411
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.9809384
LogD (pH = 7.4)
2.9759667
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
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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