Molecule

ID:129251

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₅
Molecular Mass
284.26348
Exact Mass
284.06847348
Charge
0
InChI
InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-16-11(14(12)18)6-7-13(17)15(16)19/h2-8,17,19H,1H3
InChIKey
DLXIJJURUIXRFK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)O
Isomeric Smiles
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)O
Calculated Properties
JChem
Acid pKa
6.703131
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5465868
LogD (pH = 7.4)
1.8125318
Log P
2.5727665
Molar Refractivity
76.1652
Polarizability
29.01403
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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