Molecule

ID:36498

General Information
Structure
Molecular Formula
C₁₂H₁₂F₂N₂S
Molecular Mass
254.2988864
Exact Mass
254.06892583
Charge
0
InChI
InChI=1S/C12H12F2N2S/c1-12(2)5-6-16(11(17)15-12)8-3-4-9(13)10(14)7-8/h3-7H,1-2H3,(H,15,17)
InChIKey
LFRSCZODDFPBSO-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(c(c1)F)F
Isomeric Smiles
C1(=NC(C=CN1c1cc(c(cc1)F)F)(C)C)S
Calculated Properties
JChem
Acid pKa
6.347694
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6789322
LogD (pH = 7.4)
2.9313948
Log P
3.630235
Molar Refractivity
67.7468
Polarizability
24.708895
Polar Surface Area
15.6
Rotatable Bonds
1
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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