Molecule
ID:36031
General Information
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c1-7-3-4-9-10(8(2)13)6-12-11(9)5-7/h3-6,12H,1-2H3
InChIKey
IFTSIDSUDOEALA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]cc2C(=O)C
Isomeric Smiles
c1c(cc2[nH]cc(c2c1)C(=O)C)C
Calculated Properties
JChem
Acid pKa
13.603545
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1430767
LogD (pH = 7.4)
2.1430764
Log P
2.1430767
Molar Refractivity
52.5885
Polarizability
21.085142
Polar Surface Area
32.86
Rotatable Bonds
1
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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