Molecule

ID:129093

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₆
Molecular Mass
300.26288
Exact Mass
300.0633881
Charge
0
InChI
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
InChIKey
FPIOBTBNRZPWJW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O
Isomeric Smiles
COc1c(cc(cc1)c1coc2cc(cc(c2c1=O)O)O)O
Calculated Properties
JChem
Acid pKa
6.606885
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.8867416
LogD (pH = 7.4)
2.0696647
Log P
2.9192011
Molar Refractivity
78.1461
Polarizability
29.652159
Polar Surface Area
96.22
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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