Molecule

ID:106084

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₅
Molecular Mass
284.26348
Exact Mass
284.06847348
Charge
0
InChI
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChIKey
DXYUAIFZCFRPTH-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O
Isomeric Smiles
COc1cc2c(occ(c2=O)c2ccc(O)cc2)cc1O
Calculated Properties
JChem
Acid pKa
6.919339
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5566611
LogD (pH = 7.4)
1.9694681
Log P
2.5727665
Molar Refractivity
76.1652
Polarizability
29.011745
Polar Surface Area
75.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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