Molecule

ID:30917

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-4(2)7-6(8(10)11)5(3)12-9-7/h4H,1-3H3,(H,10,11)
InChIKey
TYGXTLZIBFXYQP-UHFFFAOYSA-N
Canonic Smiles
CC(c1noc(c1C(=O)O)C)C
Isomeric Smiles
c1(c(noc1C)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7571683
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.17496249
LogD (pH = 7.4)
-1.7122405
Log P
1.5698278
Molar Refractivity
43.6988
Polarizability
15.950234
Polar Surface Area
63.33
Rotatable Bonds
2
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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