Molecule

ID:76940

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O
Molecular Mass
262.30586
Exact Mass
262.11061308
Charge
0
InChI
InChI=1S/C17H14N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8,12H2
InChIKey
ADPRFNVFBYHCJQ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c[nH]c2c1cc(OCc1ccccc1)cc2
Isomeric Smiles
[nH]1c2c(cc(cc2)OCc2ccccc2)c(c1)CC#N
Calculated Properties
JChem
Acid pKa
14.351334
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3345068
LogD (pH = 7.4)
3.3345068
Log P
3.3345068
Molar Refractivity
78.5072
Polarizability
31.215479
Polar Surface Area
48.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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