Molecule

ID:109825

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂N₂O
Molecular Mass
260.28998
Exact Mass
260.09496301
Charge
0
InChI
InChI=1S/C17H12N2O/c18-12-15-11-10-13-6-4-5-9-16(13)19(15)17(20)14-7-2-1-3-8-14/h1-11,15H
InChIKey
ISINJAULVPSFFZ-UHFFFAOYSA-N
Canonic Smiles
N#CC1C=Cc2c(N1C(=O)c1ccccc1)cccc2
Isomeric Smiles
O=C(N1C(C=Cc2ccccc12)C#N)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.353296
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0376203
LogD (pH = 7.4)
2.9924273
Log P
3.038228
Molar Refractivity
78.3898
Polarizability
29.254114
Polar Surface Area
44.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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