Molecule

ID:75061

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-11(2)10(13)7-8-3-5-9(12)6-4-8/h3-6,12H,7H2,1-2H3
InChIKey
BLUITXBEAKYQKE-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)Cc1ccc(cc1)O)C
Isomeric Smiles
Oc1ccc(cc1)CC(=O)N(C)C
Calculated Properties
JChem
Acid pKa
9.497339
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.94779485
LogD (pH = 7.4)
0.9444013
Log P
0.9478383
Molar Refractivity
50.9621
Polarizability
19.502867
Polar Surface Area
40.54
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
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References
Bioactivity
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