Molecule

ID:28079

General Information
Structure
Molecular Formula
C₁₀H₉F₂N₃OS
Molecular Mass
257.2597664
Exact Mass
257.04343936
Charge
0
InChI
InChI=1S/C10H9F2N3OS/c1-15-8(13-14-10(15)17)6-2-4-7(5-3-6)16-9(11)12/h2-5,9H,1H3,(H,14,17)
InChIKey
JNIJEYMLXXKMFA-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1)c1nnc(n1C)S)F
Isomeric Smiles
n1(c(nnc1S)c1ccc(OC(F)F)cc1)C
Calculated Properties
JChem
Acid pKa
7.3042083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6827316
LogD (pH = 7.4)
2.3575854
Log P
2.6893146
Molar Refractivity
73.1825
Polarizability
23.389069
Polar Surface Area
39.94
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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