Molecule

ID:115092

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂FN₃O₂
Molecular Mass
285.2730832
Exact Mass
285.09135486
Charge
0
InChI
InChI=1S/C15H12FN3O2/c1-8-13(10-4-3-5-11(16)6-10)14-17-7-12(15(20)21)9(2)19(14)18-8/h3-7H,1-2H3,(H,20,21)
InChIKey
YYTAOGNQWZGQJT-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)c1c(C)nn2c1ncc(c2C)C(=O)O
Isomeric Smiles
c12n(nc(c1c1cc(F)ccc1)C)c(c(cn2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4857662
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.40891212
LogD (pH = 7.4)
-0.953261
Log P
2.2574346
Molar Refractivity
86.1236
Polarizability
28.866833
Polar Surface Area
67.49
Rotatable Bonds
2
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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