Molecule

ID:106916

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7,12H,2-3H2,1H3,(H,11,13)
InChIKey
KESXDDATSRRGAH-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1ccc(cc1)O
Isomeric Smiles
CCCC(=O)Nc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.461605
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0524483
LogD (pH = 7.4)
2.048765
Log P
2.0524955
Molar Refractivity
52.1298
Polarizability
19.49287
Polar Surface Area
49.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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