Molecule
ID:122184
General Information
Molecular Formula
C₁₃H₇F₃N₂O₂S
Molecular Mass
312.2670896
Exact Mass
312.01803313
Charge
0
InChI
InChI=1S/C13H7F3N2O2S/c14-13(15,16)10-8-6-9(12(19)20)21-11(8)18(17-10)7-4-2-1-3-5-7/h1-6H,(H,19,20)
InChIKey
IBFRNWNJNFZWRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)n(nc2C(F)(F)F)c1ccccc1
Isomeric Smiles
c12c(n(nc1C(F)(F)F)c1ccccc1)sc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2966998
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0814188
LogD (pH = 7.4)
0.8406104
Log P
4.267409
Molar Refractivity
69.4197
Polarizability
26.470415
Polar Surface Area
55.12
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
No Data Available
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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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