Molecule

ID:100408

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₃N₂O₃S
Molecular Mass
332.2982496
Exact Mass
332.04424788
Charge
0
InChI
InChI=1S/C13H11F3N2O3S/c1-17-22(19,20)10-7-5-9(6-8-10)21-12-4-2-3-11(18-12)13(14,15)16/h2-8,17H,1H3
InChIKey
CGNNCTDFFFBXDH-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(cc1)Oc1cccc(n1)C(F)(F)F
Isomeric Smiles
n1c(cccc1Oc1ccc(cc1)S(=O)(=O)NC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.310686
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9437177
LogD (pH = 7.4)
2.9432514
Log P
2.9437237
Molar Refractivity
73.1117
Polarizability
28.142801
Polar Surface Area
68.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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