Molecule

ID:66510

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-2-14-9-3-4-11-10(5-9)8(7-13)6-12-11/h3-7,12H,2H2,1H3
InChIKey
MSEZSIQZGXBEDM-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc2c(C=O)c[nH]c2cc1
Isomeric Smiles
[nH]1cc(c2cc(ccc12)OCC)C=O
Calculated Properties
JChem
Acid pKa
13.787134
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9836469
LogD (pH = 7.4)
1.9836466
Log P
1.9836469
Molar Refractivity
54.9403
Polarizability
21.801184
Polar Surface Area
42.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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