Molecule

ID:17290

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c1-7-4-3-5-9-6-10(12(14)15)8(2)13-11(7)9/h3-6H,1-2H3,(H,14,15)
InChIKey
KSHMZYLTYHXCHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2cccc(c2nc1C)C
Isomeric Smiles
c12c(cc(c(n1)C)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
2.057392
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47063994
LogD (pH = 7.4)
-0.8738078
Log P
0.91672313
Molar Refractivity
56.8682
Polarizability
22.803745
Polar Surface Area
50.19
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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