Molecule

ID:95413

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂F₂N₄O₃S
Molecular Mass
354.3318864
Exact Mass
354.0598177
Charge
0
InChI
InChI=1S/C14H12F2N4O3S/c1-2-23-13(22)12(11-6-24-14(18-11)17-7-21)20-19-10-4-3-8(15)5-9(10)16/h3-7,19H,2H2,1H3,(H,17,18,21)
InChIKey
KUQDKJFEEUSNRB-UHFFFAOYSA-N
Canonic Smiles
O=CNc1scc(n1)/C(=N/Nc1ccc(cc1F)F)/C(=O)OCC
Isomeric Smiles
n1c(NC=O)scc1/C(=N/Nc1c(cc(cc1)F)F)/C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.2169
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5446136
LogD (pH = 7.4)
3.5382476
Log P
3.544696
Molar Refractivity
84.6261
Polarizability
30.412066
Polar Surface Area
92.68
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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