Molecule

ID:28011

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₂N₃OS
Molecular Mass
285.3129264
Exact Mass
285.07473949
Charge
0
InChI
InChI=1S/C12H13F2N3OS/c1-3-17-11(15-16-12(17)19)7(2)18-10-5-4-8(13)6-9(10)14/h4-7H,3H2,1-2H3,(H,16,19)
InChIKey
AIGOTKWFYQCTPM-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccc(cc1F)F)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(cc(cc1)F)F)C)CC
Calculated Properties
JChem
Acid pKa
6.972027
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7325265
LogD (pH = 7.4)
2.222222
Log P
2.7464018
Molar Refractivity
71.6869
Polarizability
26.340029
Polar Surface Area
39.94
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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