Molecule
ID:89748
General Information
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)9-3-4-10-8(7-9)5-6-12-10/h3-7,12H,2H2,1H3
InChIKey
PDXPRWCJESNIIT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc2c(c1)cc[nH]2
Isomeric Smiles
[nH]1c2c(cc(cc2)C(=O)OCC)cc1
Calculated Properties
JChem
Acid pKa
15.662704
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4322927
LogD (pH = 7.4)
2.4322927
Log P
2.4322927
Molar Refractivity
53.9184
Polarizability
21.804707
Polar Surface Area
42.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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