Molecule
ID:39725
General Information
Molecular Formula
C₁₁H₆F₃NO₂S
Molecular Mass
273.2310496
Exact Mass
273.0071341
Charge
0
InChI
InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
InChIKey
OMMDRDBAUFWKPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(nc(sc1)c1cc(ccc1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1769288
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2766321
LogD (pH = 7.4)
0.12822694
Log P
3.5780907
Molar Refractivity
69.2259
Polarizability
22.023544
Polar Surface Area
50.19
Rotatable Bonds
3
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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