Molecule

ID:42526

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
InChIKey
HLIJPUALSQELGB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]c(=O)c2c1cccc2
Isomeric Smiles
c1(c2c(c(=O)[nH]c1)cccc2)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.363116
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1945438
LogD (pH = 7.4)
1.1945025
Log P
1.1945443
Molar Refractivity
54.2041
Polarizability
20.408253
Polar Surface Area
55.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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