Molecule
ID:91739
General Information
Molecular Formula
C₁₂H₉NO
Molecular Mass
183.20596
Exact Mass
183.06841391
Charge
0
InChI
InChI=1S/C12H9NO/c1-9-5-6-12(14-9)11-4-2-3-10(7-11)8-13/h2-7H,1H3
InChIKey
MBASCGOHLGYOFI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)c1ccc(o1)C
Isomeric Smiles
o1c(ccc1C)c1cc(ccc1)C#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7363753
LogD (pH = 7.4)
2.7363753
Log P
2.7363753
Molar Refractivity
54.4564
Polarizability
21.779284
Polar Surface Area
36.93
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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