Molecule

ID:70439

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3
InChIKey
WBSWYVBUGLBCOV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1NC
Isomeric Smiles
C(=O)(c1c(cccc1)NC)OCC
Calculated Properties
JChem
Acid pKa
19.585363
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4561212
LogD (pH = 7.4)
2.4563065
Log P
2.4563088
Molar Refractivity
53.0257
Polarizability
19.569834
Polar Surface Area
38.33
Rotatable Bonds
4
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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