Molecule
ID:37735
General Information
Molecular Formula
C₁₂H₉F₂N₃O₃S
Molecular Mass
313.2799664
Exact Mass
313.0332686
Charge
0
InChI
InChI=1S/C12H9F2N3O3S/c13-6-1-2-8(7(14)5-6)15-11(20)12-17-16-9(21-12)3-4-10(18)19/h1-2,5H,3-4H2,(H,15,20)(H,18,19)
InChIKey
WBIYOXJYXWIBMP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nnc(s1)C(=O)Nc1ccc(cc1F)F
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1F)F)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.989012
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.04358
LogD (pH = 7.4)
-2.6695442
Log P
1.4510529
Molar Refractivity
72.1667
Polarizability
25.67482
Polar Surface Area
92.18
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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