Molecule

ID:38018

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₃S
Molecular Mass
318.2716696
Exact Mass
318.02859782
Charge
0
InChI
InChI=1S/C12H9F3N2O3S/c1-6-4-9(12(13,14)15)17-11(16-6)21-5-7-2-3-8(20-7)10(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKey
NQTKTDJZTAKSLU-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(SCc2ccc(o2)C(=O)O)nc(c1)C(F)(F)F
Isomeric Smiles
C(c1nc(nc(c1)C)SCc1oc(C(=O)O)cc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1378992
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.49771714
LogD (pH = 7.4)
-0.6047985
Log P
2.5937335
Molar Refractivity
69.9608
Polarizability
25.445902
Polar Surface Area
76.22
Rotatable Bonds
5
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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