Molecule

ID:39799

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO₃
Molecular Mass
236.65106
Exact Mass
236.02402183
Charge
0
InChI
InChI=1S/C12H9ClO3/c1-2-7-16-11-5-4-10(13)8-9(11)3-6-12(14)15/h1,3-6,8H,7H2,(H,14,15)/b6-3+
InChIKey
FKNUNBVXYRLGMY-ZZXKWVIFSA-N
Canonic Smiles
C#CCOc1ccc(cc1/C=C/C(=O)O)Cl
Isomeric Smiles
C(=C\C(=O)O)/c1c(ccc(c1)Cl)OCC#C
Calculated Properties
JChem
Acid pKa
3.668408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9812188
LogD (pH = 7.4)
-0.50738347
Log P
2.8105428
Molar Refractivity
61.9081
Polarizability
23.193634
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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