Molecule

ID:37885

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃N₂O₂S
Molecular Mass
300.2563896
Exact Mass
300.01803313
Charge
0
InChI
InChI=1S/C12H7F3N2O2S/c13-12(14,15)10-4-7(16-11(20)17-10)6-1-2-8-9(3-6)19-5-18-8/h1-4H,5H2,(H,16,17,20)
InChIKey
KWRZOKZAWGEYPO-UHFFFAOYSA-N
Canonic Smiles
Sc1nc(cc(n1)C(F)(F)F)c1ccc2c(c1)OCO2
Isomeric Smiles
C(c1nc(nc(c1)c1cc2c(OCO2)cc1)S)(F)(F)F
Calculated Properties
JChem
Acid pKa
8.615304
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.741416
LogD (pH = 7.4)
3.717048
Log P
3.7417367
Molar Refractivity
66.8109
Polarizability
26.150316
Polar Surface Area
44.24
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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