Molecule

ID:35983

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₄N₂S
Molecular Mass
290.2798128
Exact Mass
290.05008221
Charge
0
InChI
InChI=1S/C12H10F4N2S/c1-12(2)3-4-18(11(19)17-12)10-8(15)6(13)5-7(14)9(10)16/h3-5H,1-2H3,(H,17,19)
InChIKey
STCPRJZFYQACBC-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1c(F)c(F)cc(c1F)F
Isomeric Smiles
N1(c2c(c(cc(c2F)F)F)F)C(=NC(C=C1)(C)C)S
Calculated Properties
JChem
Acid pKa
5.8956695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.867867
LogD (pH = 7.4)
3.002762
Log P
4.0022125
Molar Refractivity
68.1796
Polarizability
24.304356
Polar Surface Area
15.6
Rotatable Bonds
1
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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