Molecule

ID:654

General Information
Structure
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Molecular Formula
C₈H₈F₃N₃O₄S₂
Molecular Mass
331.2920296
Exact Mass
330.99083241
Charge
0
InChI
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
InChIKey
DMDGGSIALPNSEE-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F
Isomeric Smiles
S1(=O)(=O)NCNc2c1cc(S(=O)(=O)N)c(c2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.0659685
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.30191863
LogD (pH = 7.4)
-0.31005037
Log P
-0.30181396
Molar Refractivity
64.2785
Polarizability
24.82975
Polar Surface Area
118.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.44
LOG S
-2.59
Solubility (Water)
8.58e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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