Molecule

ID:3432

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey
CPJSUEIXXCENMM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=O)C
Isomeric Smiles
O(c1ccc(NC(=O)C)cc1)CC
Calculated Properties
JChem
LogD (pH = 7.4)
1.41
LogD (pH = 5.5)
1.41
Log P
1.41
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
14.98
Polar Surface Area
38.33
Polarizability
19.82
Molar Refractivity
52.13
LOG S
-1.93
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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