Molecule

ID:111798

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-7(2)11-10(13)8-5-3-4-6-9(8)12/h3-7,12H,1-2H3,(H,11,13)
InChIKey
ZWIKMHMXRCCKQO-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1ccccc1O)C
Isomeric Smiles
CC(C)NC(=O)c1ccccc1O
Calculated Properties
JChem
Acid pKa
8.191383
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.166503
LogD (pH = 7.4)
2.1028013
Log P
2.1673799
Molar Refractivity
51.1814
Polarizability
19.291246
Polar Surface Area
49.33
Rotatable Bonds
2
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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