Molecule

ID:96050

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₃NO₃S
Molecular Mass
349.7127896
Exact Mass
348.97872643
Charge
0
InChI
InChI=1S/C13H7ClF3NO3S/c14-10-6-8(22(17,20)21)2-4-12(10)18-13(19)9-3-1-7(15)5-11(9)16/h1-6H,(H,18,19)
InChIKey
VPNMPIBJWRASBM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)C(=O)Nc1ccc(cc1Cl)S(=O)(=O)F
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)Cl)NC(=O)c1ccc(cc1F)F)F
Calculated Properties
JChem
Acid pKa
8.582687
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.612952
LogD (pH = 7.4)
3.5870922
Log P
3.613293
Molar Refractivity
76.3883
Polarizability
28.429377
Polar Surface Area
63.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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