Molecule

ID:118619

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄F₂N₂O₂S
Molecular Mass
348.3670664
Exact Mass
348.07440514
Charge
0
InChI
InChI=1S/C17H14F2N2O2S/c1-22-13-6-2-11(3-7-13)15-10-20-17(24)21(15)12-4-8-14(9-5-12)23-16(18)19/h2-10,16H,1H3,(H,20,24)
InChIKey
SSHYISDNEIPKFD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c[nH]c(=S)n1c1ccc(cc1)OC(F)F
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1ccc(OC(F)F)cc1
Calculated Properties
JChem
Acid pKa
9.702613
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.312924
LogD (pH = 7.4)
4.3109536
Log P
4.312949
Molar Refractivity
91.6282
Polarizability
34.689335
Polar Surface Area
33.73
Rotatable Bonds
5
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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