Molecule

ID:31733

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClO₄
Molecular Mass
228.62906
Exact Mass
228.01893645
Charge
0
InChI
InChI=1S/C10H9ClO4/c11-7-3-6(5-9(12)13)4-8-10(7)15-2-1-14-8/h3-4H,1-2,5H2,(H,12,13)
InChIKey
UYFYZSNAKPZNME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc2OCCOc2c(c1)Cl
Isomeric Smiles
c12c(cc(cc1Cl)CC(=O)O)OCCO2
Calculated Properties
JChem
Acid pKa
3.394208
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.36494023
LogD (pH = 7.4)
-1.6762011
Log P
1.7281713
Molar Refractivity
53.1278
Polarizability
20.848495
Polar Surface Area
55.76
Rotatable Bonds
2
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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