Molecule

ID:10903

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
InChIKey
JDZNIWUNOASRIK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1cccc2)C
Isomeric Smiles
c1(c[nH]c2c1cccc2)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.8115625
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.928545
LogD (pH = 7.4)
0.15485172
Log P
2.697311
Molar Refractivity
57.6276
Polarizability
23.413221
Polar Surface Area
53.09
Rotatable Bonds
3
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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