Molecule

ID:116074

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-7-5-8-9(13)3-4-12-11(8)10(6-7)14-2/h3-6H,1-2H3,(H,12,13)
InChIKey
GGLHKVAEYHPPGB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)cc2c1nccc2O
Isomeric Smiles
c12c(c(cc(c1)C)OC)nccc2O
Calculated Properties
JChem
Acid pKa
11.101499
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1830213
LogD (pH = 7.4)
2.1829994
Log P
2.1830852
Molar Refractivity
53.4646
Polarizability
21.843248
Polar Surface Area
42.35
Rotatable Bonds
1
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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