Molecule

ID:31674

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-11-7-10(12)8-3-5-9(13-2)6-4-8/h3-6,10-12H,7H2,1-2H3
InChIKey
IWLPVZQFUJSAKT-UHFFFAOYSA-N
Canonic Smiles
CNCC(c1ccc(cc1)OC)O
Isomeric Smiles
c1(ccc(cc1)OC)C(O)CNC
Calculated Properties
JChem
Acid pKa
14.127361
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.417319
LogD (pH = 7.4)
-1.2638531
Log P
0.74358845
Molar Refractivity
51.7317
Polarizability
20.508554
Polar Surface Area
41.49
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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