Molecule

ID:69052

General Information
Structure
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-3-11-8(10)7-6(2)4-5-9-7/h4-5,9H,3H2,1-2H3
InChIKey
FGILMAYWLMWCQA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]ccc1C
Isomeric Smiles
[nH]1c(c(cc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.771285
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8468374
LogD (pH = 7.4)
1.8468372
Log P
1.8468374
Molar Refractivity
42.5094
Polarizability
16.076628
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
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Molecule Details
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References
Bioactivity
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