Molecule

ID:94620

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃N₂S
Molecular Mass
240.6332696
Exact Mass
239.97358148
Charge
0
InChI
InChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
InChIKey
CPVWNBFVUZXXRY-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)C(=S)N
Calculated Properties
JChem
Acid pKa
10.9111
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.363824
LogD (pH = 7.4)
2.3639462
Log P
2.3638268
Molar Refractivity
51.3769
Polarizability
18.825848
Polar Surface Area
38.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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