Molecule

ID:109445

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₆
Molecular Mass
300.26288
Exact Mass
300.0633881
Charge
0
InChI
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
InChIKey
SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
Isomeric Smiles
COc1ccc(cc1)c1c(O)c(=O)c2c(O)cc(O)cc2o1
Calculated Properties
JChem
Acid pKa
6.383165
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.5525954
LogD (pH = 7.4)
1.4826715
Log P
2.605759
Molar Refractivity
79.3636
Polarizability
29.659262
Polar Surface Area
96.22
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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