Molecule

ID:59799

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c13-9-5-4-7-6-2-1-3-8(6)12(15)16-11(7)10(9)14/h4-5,13-14H,1-3H2
InChIKey
DFXAPFLDYOBSDI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1O)oc(=O)c1c2CCC1
Isomeric Smiles
c12oc(=O)c3c(c1ccc(c2O)O)CCC3
Calculated Properties
JChem
Acid pKa
7.976344
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.500579
LogD (pH = 7.4)
2.4006405
Log P
2.5020168
Molar Refractivity
56.9483
Polarizability
21.738117
Polar Surface Area
66.76
Rotatable Bonds
0
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
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References
Bioactivity
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