Molecule

ID:59758

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClO₅
Molecular Mass
296.70302
Exact Mass
296.0451512
Charge
0
InChI
InChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7(2)14(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKey
WSENSGWXVHWIOS-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)O)C
Isomeric Smiles
c12c(c(cc(=O)o1)CC)cc(c(c2)OC(C(=O)O)C)Cl
Calculated Properties
JChem
Acid pKa
3.0603049
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.61313015
LogD (pH = 7.4)
-0.44653663
Log P
3.020444
Molar Refractivity
72.2781
Polarizability
28.086056
Polar Surface Area
72.83
Rotatable Bonds
4
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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