Molecule

ID:121744

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈O₂
Molecular Mass
196.20142
Exact Mass
196.0524295
Charge
0
InChI
InChI=1S/C13H8O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,(H,14,15)
InChIKey
AAFMEUUZRXLGAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C#Cc1cccc2c1cccc2
Isomeric Smiles
C(#CC(=O)O)c1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
3.2722995
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.93257105
LogD (pH = 7.4)
-0.29014125
Log P
3.1416805
Molar Refractivity
54.8985
Polarizability
22.786211
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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