Molecule
ID:94077
General Information
Molecular Formula
C₁₆H₁₂FN₃O₂S
Molecular Mass
329.3487832
Exact Mass
329.06342586
Charge
0
InChI
InChI=1S/C16H12FN3O2S/c17-10-2-1-3-11(7-10)20-16-19-8-14(23-16)9-4-5-13(21)12(6-9)15(18)22/h1-8,21H,(H2,18,22)(H,19,20)
InChIKey
BGDFKBBLHSGXHP-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)Nc1ncc(s1)c1ccc(c(c1)C(=O)N)O
Isomeric Smiles
s1c(cnc1Nc1cccc(c1)F)c1cc(c(cc1)O)C(=O)N
Calculated Properties
JChem
Acid pKa
7.7728586
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.7351384
LogD (pH = 7.4)
3.5878432
Log P
3.7399228
Molar Refractivity
85.4219
Polarizability
32.89943
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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