Molecule

ID:31272

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClO₃
Molecular Mass
212.62966
Exact Mass
212.02402183
Charge
0
InChI
InChI=1S/C10H9ClO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h2-4,6H,1,5H2,(H,12,13)
InChIKey
XAJFEVFAVBYSQP-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1ccc(cc1C(=O)O)Cl
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)Cl)OCC=C
Calculated Properties
JChem
Acid pKa
3.511794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8281187
LogD (pH = 7.4)
-0.56337774
Log P
2.808452
Molar Refractivity
53.7449
Polarizability
20.525337
Polar Surface Area
46.53
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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