Molecule

ID:38041

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀F₄N₂O₂S
Molecular Mass
346.3000128
Exact Mass
346.03991145
Charge
0
InChI
InChI=1S/C14H10F4N2O2S/c1-7(12(21)22)23-13-19-10(6-11(20-13)14(16,17)18)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,21,22)
InChIKey
FJSPJFPEEQZYCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nc(cc(n1)c1ccc(cc1)F)C(F)(F)F)C
Isomeric Smiles
c1(nc(C(F)(F)F)cc(n1)c1ccc(cc1)F)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5872052
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6232057
LogD (pH = 7.4)
1.1839129
Log P
4.5316286
Molar Refractivity
76.7356
Polarizability
29.496037
Polar Surface Area
63.08
Rotatable Bonds
5
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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