Molecule
ID:119914
General Information
Molecular Formula
C₁₀H₉ClO₄
Molecular Mass
228.62906
Exact Mass
228.01893645
Charge
0
InChI
InChI=1S/C10H9ClO4/c11-3-7-1-6(10(12)13)2-8-4-14-5-15-9(7)8/h1-2H,3-5H2,(H,12,13)
InChIKey
LCWRWKXQOUXGMA-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(cc2c1OCOC2)C(=O)O
Isomeric Smiles
c12c(c(cc(C(=O)O)c1)CCl)OCOC2
Calculated Properties
JChem
Acid pKa
4.231377
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5857164
LogD (pH = 7.4)
-1.1371111
Log P
1.8747523
Molar Refractivity
54.0519
Polarizability
20.762064
Polar Surface Area
55.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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