Molecule

ID:95868

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂F₆N₄O₃S
Molecular Mass
485.1890392
Exact Mass
483.95983582
Charge
0
InChI
InChI=1S/C13H8Cl2F6N4O3S/c14-10-11(15)25(5-22-10)4-9(26)23-24-29(27,28)8-2-6(12(16,17)18)1-7(3-8)13(19,20)21/h1-3,5,24H,4H2,(H,23,26)
InChIKey
GNOKPCWVVIMXEJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cnc(c1Cl)Cl)NNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNC(=O)Cn1c(c(Cl)nc1)Cl
Calculated Properties
JChem
Acid pKa
4.7011576
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2622087
LogD (pH = 7.4)
3.037645
Log P
2.8252509
Molar Refractivity
91.0516
Polarizability
34.05732
Polar Surface Area
93.09
Rotatable Bonds
6
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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