Molecule

ID:45889

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-11(2,10(14)15)12-9(13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKey
AXAMLHJXUICVAY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7128305
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.25934628
LogD (pH = 7.4)
-1.7731876
Log P
1.5270756
Molar Refractivity
55.3249
Polarizability
21.065422
Polar Surface Area
66.4
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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