Molecule

ID:94075

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₂N₃O₂S
Molecular Mass
347.3392464
Exact Mass
347.05400405
Charge
0
InChI
InChI=1S/C16H11F2N3O2S/c17-10-2-1-3-11(18)14(10)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
VMSJQOUMSMCFOL-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1Nc1ncc(s1)c1ccc(c(c1)C(=O)N)O)F
Isomeric Smiles
s1c(cnc1Nc1c(cccc1F)F)c1ccc(c(c1)C(=O)N)O
Calculated Properties
JChem
Acid pKa
7.7320304
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.8780653
LogD (pH = 7.4)
3.7142348
Log P
3.8826246
Molar Refractivity
85.6383
Polarizability
32.638332
Polar Surface Area
88.24
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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