Molecule
ID:94074
General Information
Molecular Formula
C₁₆H₁₁F₂N₃O₂S
Molecular Mass
347.3392464
Exact Mass
347.05400405
Charge
0
InChI
InChI=1S/C16H11F2N3O2S/c17-10-2-1-3-11(14(10)18)21-16-20-7-13(24-16)8-4-5-12(22)9(6-8)15(19)23/h1-7,22H,(H2,19,23)(H,20,21)
InChIKey
JIFLBVHNKOOWAP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(ccc1O)c1cnc(s1)Nc1cccc(c1F)F
Isomeric Smiles
s1c(cnc1Nc1c(c(ccc1)F)F)c1cc(c(cc1)O)C(=O)N
Calculated Properties
JChem
Acid pKa
7.77075
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.878075
LogD (pH = 7.4)
3.729857
Log P
3.8826246
Molar Refractivity
85.6383
Polarizability
32.635082
Polar Surface Area
88.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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