Molecule

ID:39727

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇FN₂S
Molecular Mass
242.2714832
Exact Mass
242.03139745
Charge
0
InChI
InChI=1S/C13H7FN2S/c14-12-4-1-3-9(10(12)7-15)11(8-16)13-5-2-6-17-13/h1-6,11H
InChIKey
NXLQXFASJWXVQZ-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccc(c1C#N)F)c1cccs1
Isomeric Smiles
c1(c(C(c2sccc2)C#N)cccc1F)C#N
Calculated Properties
JChem
Acid pKa
8.910891
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2572443
LogD (pH = 7.4)
3.244234
Log P
3.2574127
Molar Refractivity
63.8423
Polarizability
23.611265
Polar Surface Area
47.58
Rotatable Bonds
2
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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