Molecule

ID:37984

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀F₃N₃O₃
Molecular Mass
337.2534096
Exact Mass
337.06742586
Charge
0
InChI
InChI=1S/C15H10F3N3O3/c1-24-11-5-3-2-4-8(11)10-6-12(15(16,17)18)21-13(20-10)9(7-19-21)14(22)23/h2-7H,1H3,(H,22,23)
InChIKey
GFSKUFPQRIQWMU-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1cc(n2c(n1)c(cn2)C(=O)O)C(F)(F)F
Isomeric Smiles
c12n(c(cc(n1)c1c(OC)cccc1)C(F)(F)F)ncc2C(=O)O
Calculated Properties
JChem
Acid pKa
3.463009
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9554819
LogD (pH = 7.4)
-0.40262163
Log P
2.9838095
Molar Refractivity
88.1084
Polarizability
29.378513
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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