Molecule

ID:42322

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)
InChIKey
QNVPXZQZKQWBJW-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)Cc1ccccc1
Isomeric Smiles
C(=O)(NCCO)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
15.3552265
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.33762553
LogD (pH = 7.4)
0.33762553
Log P
0.33762553
Molar Refractivity
50.3768
Polarizability
19.518898
Polar Surface Area
49.33
Rotatable Bonds
4
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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