Molecule

ID:40010

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈FNOS
Molecular Mass
245.2721232
Exact Mass
245.0310631
Charge
0
InChI
InChI=1S/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2
InChIKey
RLRKKMNSIAYGNS-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(s1)C(=O)c1ccccc1F
Isomeric Smiles
c1(C(=O)c2c(F)cccc2)sc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
11.861115
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3163185
LogD (pH = 7.4)
3.3163037
Log P
3.3163188
Molar Refractivity
63.8108
Polarizability
23.862608
Polar Surface Area
40.86
Rotatable Bonds
3
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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