Molecule

ID:36474

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClF₃N₂S
Molecular Mass
320.7609896
Exact Mass
320.03618173
Charge
0
InChI
InChI=1S/C13H12ClF3N2S/c1-12(2)5-6-19(11(20)18-12)10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,1-2H3,(H,18,20)
InChIKey
GWPFWWMWSXVIOJ-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(c(c1)N1C=CC(N=C1S)(C)C)Cl)(F)F
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1cc(C(F)(F)F)ccc1Cl
Calculated Properties
JChem
Acid pKa
6.194903
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8465176
LogD (pH = 7.4)
4.0223455
Log P
4.913298
Molar Refractivity
78.0925
Polarizability
28.348936
Polar Surface Area
15.6
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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