Molecule
ID:115090
General Information
Molecular Formula
C₁₅H₁₂FN₃O₂
Molecular Mass
285.2730832
Exact Mass
285.09135486
Charge
0
InChI
InChI=1S/C15H12FN3O2/c1-8-13(10-5-3-4-6-12(10)16)14-17-7-11(15(20)21)9(2)19(14)18-8/h3-7H,1-2H3,(H,20,21)
InChIKey
UEEUZOFFGGHWSE-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1F)ncc(c2C)C(=O)O
Isomeric Smiles
c12n(nc(c1c1c(F)cccc1)C)c(c(cn2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4845624
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.40868166
LogD (pH = 7.4)
-0.95333165
Log P
2.2598367
Molar Refractivity
86.1236
Polarizability
28.872871
Polar Surface Area
67.49
Rotatable Bonds
1
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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