Molecule

ID:24032

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-3-10-7(2)8-5-4-6-9(12(14)15)11(8)13-10/h4-6,13H,3H2,1-2H3,(H,14,15)
InChIKey
BEHNSUINOFNASC-UHFFFAOYSA-N
Canonic Smiles
CCc1[nH]c2c(c1C)cccc2C(=O)O
Isomeric Smiles
c12c(c(c([nH]2)CC)C)cccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.1184466
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6115865
LogD (pH = 7.4)
-0.49362692
Log P
2.9650958
Molar Refractivity
59.1156
Polarizability
23.23277
Polar Surface Area
53.09
Rotatable Bonds
2
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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