Molecule

ID:59048

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₂OS
Molecular Mass
310.2942696
Exact Mass
310.03876858
Charge
0
InChI
InChI=1S/C14H9F3N2OS/c1-20-9-4-2-8(3-5-9)10-6-12(14(15,16)17)19-13(21)11(10)7-18/h2-6H,1H3,(H,19,21)
InChIKey
UGPSHTSXPRYIGN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(S)nc(cc1c1ccc(cc1)OC)C(F)(F)F
Isomeric Smiles
c1c(nc(c(c1c1ccc(cc1)OC)C#N)S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.818292
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0329857
LogD (pH = 7.4)
3.4278846
Log P
4.052587
Molar Refractivity
75.1471
Polarizability
28.794836
Polar Surface Area
45.91
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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