Molecule

ID:101116

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-8-10(7-13)14-11(12-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3
InChIKey
AYYRFLIHPSSQMI-UHFFFAOYSA-N
Canonic Smiles
OCc1oc(nc1C)c1ccccc1
Isomeric Smiles
n1c(oc(c1C)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.560591
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2239277
LogD (pH = 7.4)
1.2239287
Log P
1.2239289
Molar Refractivity
63.1539
Polarizability
20.802723
Polar Surface Area
46.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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