Molecule

ID:25776

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₃N₃O₂
Molecular Mass
335.2805896
Exact Mass
335.0881613
Charge
0
InChI
InChI=1S/C16H12F3N3O2/c1-8-3-4-10(5-9(8)2)11-6-13(16(17,18)19)22-14(20-11)7-12(21-22)15(23)24/h3-7H,1-2H3,(H,23,24)
InChIKey
BZBLGRDYDFDPRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1ccc(c(c1)C)C
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1cc(c(cc1)C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.132814
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2138107
LogD (pH = 7.4)
1.0976048
Log P
4.554174
Molar Refractivity
91.3556
Polarizability
30.298887
Polar Surface Area
67.49
Rotatable Bonds
3
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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