Molecule

ID:71220

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈FNO
Molecular Mass
189.1857232
Exact Mass
189.0589921
Charge
0
InChI
InChI=1S/C11H8FNO/c12-9-5-4-7(6-13)8-2-1-3-10(14)11(8)9/h4-5H,1-3H2
InChIKey
MKPRTGHYRUEZGT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c2c1CCCC2=O)F
Isomeric Smiles
c1(ccc(c2C(=O)CCCc12)F)C#N
Calculated Properties
JChem
Acid pKa
15.673132
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2799227
LogD (pH = 7.4)
2.2799227
Log P
2.2799227
Molar Refractivity
50.2647
Polarizability
18.530853
Polar Surface Area
40.86
Rotatable Bonds
0
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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