Molecule

ID:37157

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-8-2-4-9(5-3-8)10(13)11-6-7-12/h2-5,12H,6-7H2,1H3,(H,11,13)
InChIKey
XXWPLMBYQJUAQQ-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1)C
Isomeric Smiles
C(=O)(c1ccc(cc1)C)NCCO
Calculated Properties
JChem
Acid pKa
15.058149
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8708814
LogD (pH = 7.4)
0.87088156
Log P
0.87088156
Molar Refractivity
51.3666
Polarizability
19.228508
Polar Surface Area
49.33
Rotatable Bonds
3
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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