Molecule

ID:38004

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀F₃N₃O₃
Molecular Mass
337.2534096
Exact Mass
337.06742586
Charge
0
InChI
InChI=1S/C15H10F3N3O3/c1-24-9-4-2-3-8(5-9)10-6-12(15(16,17)18)21-13(19-10)7-11(20-21)14(22)23/h2-7H,1H3,(H,22,23)
InChIKey
HOPCPFHPTMJOHS-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1cc(OC)ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1328068
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0292935
LogD (pH = 7.4)
-0.08690977
Log P
3.36966
Molar Refractivity
87.7364
Polarizability
29.37499
Polar Surface Area
76.72
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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