Molecule

ID:118605

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₂N₂OS
Molecular Mass
318.3410864
Exact Mass
318.06384045
Charge
0
InChI
InChI=1S/C16H12F2N2OS/c17-15(18)21-13-8-6-12(7-9-13)20-14(10-19-16(20)22)11-4-2-1-3-5-11/h1-10,15H,(H,19,22)
InChIKey
XGMCXPXVVATIBF-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1)n1c(=S)[nH]cc1c1ccccc1)F
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccccc1)c1ccc(OC(F)F)cc1
Calculated Properties
JChem
Acid pKa
9.702351
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4705954
LogD (pH = 7.4)
4.4686236
Log P
4.4706206
Molar Refractivity
85.165
Polarizability
32.151676
Polar Surface Area
24.5
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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