Molecule

ID:67989

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
InChIKey
IZSBSZYFPYIJDI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c(cc1C)C
Isomeric Smiles
[nH]1c(c(cc1C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
14.024979
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0463986
LogD (pH = 7.4)
2.0463986
Log P
2.0463986
Molar Refractivity
47.6591
Polarizability
17.836712
Polar Surface Area
42.09
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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