Molecule

ID:42644

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₃
Molecular Mass
202.206
Exact Mass
202.06299418
Charge
0
InChI
InChI=1S/C12H10O3/c1-2-9-15-11-6-4-3-5-10(11)7-8-12(13)14/h1,3-8H,9H2,(H,13,14)/b8-7+
InChIKey
DGBJZHZBHGQIEW-BQYQJAHWSA-N
Canonic Smiles
C#CCOc1ccccc1/C=C/C(=O)O
Isomeric Smiles
C(=C\C(=O)O)/c1c(OCC#C)cccc1
Calculated Properties
JChem
Acid pKa
3.996937
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69407547
LogD (pH = 7.4)
-0.9543261
Log P
2.2064981
Molar Refractivity
57.1033
Polarizability
21.298878
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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