Molecule

ID:95648

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClF₆N₃O₂S
Molecular Mass
421.7458192
Exact Mass
421.00864458
Charge
0
InChI
InChI=1S/C13H10ClF6N3O2S/c1-6-10(11(14)23(2)21-6)26(24,25)22-9-4-7(12(15,16)17)3-8(5-9)13(18,19)20/h3-5,22H,1-2H3
InChIKey
LDABGPHHZAJSQO-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1S(=O)(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.050905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0009413
LogD (pH = 7.4)
2.2767258
Log P
3.0948937
Molar Refractivity
93.1384
Polarizability
30.437073
Polar Surface Area
63.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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