Molecule

ID:59965

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClO₅
Molecular Mass
282.67644
Exact Mass
282.02950113
Charge
0
InChI
InChI=1S/C13H11ClO5/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,15H,4H2,1-2H3
InChIKey
IJJCPMHDLTXVKA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
Isomeric Smiles
c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)OC
Calculated Properties
JChem
Acid pKa
6.211966
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9725941
LogD (pH = 7.4)
0.88115793
Log P
2.049005
Molar Refractivity
68.0089
Polarizability
26.433239
Polar Surface Area
72.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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