Molecule

ID:104212

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
InChIKey
VXPLXMJHHKHSOA-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)Nc1ccccc1)C
Isomeric Smiles
CC(C)OC(=O)Nc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.60
LogD (pH = 5.5)
2.60
Log P
2.60
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
13.04
Polar Surface Area
38.33
Polarizability
19.51
Molar Refractivity
51.71
LOG S
-2.17
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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