Molecule

ID:31054

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-6-5-9(13)7-3-2-4-8(11(14)15)10(7)12-6/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey
XLMDCSSVRUUIGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1[nH]c(C)cc2=O
Isomeric Smiles
c12c(C(=O)O)cccc1c(=O)cc([nH]2)C
Calculated Properties
JChem
Acid pKa
3.5567992
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.12742151
LogD (pH = 7.4)
-1.5480855
Log P
1.8095856
Molar Refractivity
58.094
Polarizability
20.265007
Polar Surface Area
66.4
Rotatable Bonds
1
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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