Molecule
ID:16137
General Information
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c1-7-3-4-11-9(5-7)10(6-13)8(2)12-11/h3-6,12H,1-2H3
InChIKey
XZAZUQNNIBOTFY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)[nH]c2c1cc(C)cc2
Isomeric Smiles
c1(c([nH]c2c1cc(cc2)C)C)C=O
Calculated Properties
JChem
Acid pKa
14.002534
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4974928
LogD (pH = 7.4)
2.4974928
Log P
2.4974928
Molar Refractivity
53.9194
Polarizability
21.00272
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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