Molecule

ID:9577

General Information
Structure
Molecular Formula
C₁₂H₉F₃N₂O₂
Molecular Mass
270.2072696
Exact Mass
270.0616122
Charge
0
InChI
InChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
VXIIAPOORVGKBU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)C1C(=NN(C1=O)c1ccccc1)C
Isomeric Smiles
C1(C(=O)N(N=C1C)c1ccccc1)C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.716741
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7233336
LogD (pH = 7.4)
2.7233334
Log P
2.7233336
Molar Refractivity
60.3455
Polarizability
22.10195
Polar Surface Area
49.74
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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