Molecule

ID:56012

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c1-7-5-8(2)13-11-6-9(12(14)15)3-4-10(7)11/h3-6H,1-2H3,(H,14,15)
InChIKey
IWKCHSWYNHEKGB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)cc(cc2)C(=O)O
Isomeric Smiles
c12nc(cc(c1ccc(C(=O)O)c2)C)C
Calculated Properties
JChem
Acid pKa
1.6914376
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.43959647
LogD (pH = 7.4)
-0.6438906
Log P
0.5406782
Molar Refractivity
56.8682
Polarizability
22.798893
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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