Molecule
ID:90543
General Information
Molecular Formula
C₂₁H₁₅NO
Molecular Mass
297.3499
Exact Mass
297.11536411
Charge
0
InChI
InChI=1S/C21H15NO/c22-15-20(16-9-3-1-4-10-16)18-13-7-8-14-19(18)21(23)17-11-5-2-6-12-17/h1-14,20H
InChIKey
BBWCPPJXHVYXFX-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1C(=O)c1ccccc1)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)c1c(cccc1)C(c1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
11.739474
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.805086
LogD (pH = 7.4)
4.8050666
Log P
4.805086
Molar Refractivity
91.5899
Polarizability
35.14808
Polar Surface Area
40.86
Rotatable Bonds
4
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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