Molecule

ID:21839

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-8H,1-2H3,(H,11,12)
InChIKey
HAWLRFHCZBAAQG-UHFFFAOYSA-N
Canonic Smiles
CC(C(n1cccc1)C(=O)O)C
Isomeric Smiles
n1(C(C(=O)O)C(C)C)cccc1
Calculated Properties
JChem
Acid pKa
4.5605984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2254971
LogD (pH = 7.4)
-0.5483031
Log P
2.2110488
Molar Refractivity
45.2876
Polarizability
17.759123
Polar Surface Area
42.23
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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