Molecule

ID:41296

General Information
Structure
Molecular Formula
C₁₂H₁₀ClF₃N₂OS
Molecular Mass
322.7338096
Exact Mass
322.01544629
Charge
0
InChI
InChI=1S/C12H10ClF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-5,19H,6H2,1H3
InChIKey
MAMSGTAPEXYENG-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Sc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Sc1ccc(Cl)cc1)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.084904
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7795398
LogD (pH = 7.4)
3.77954
Log P
3.77954
Molar Refractivity
84.1212
Polarizability
27.114023
Polar Surface Area
38.05
Rotatable Bonds
4
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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