Molecule

ID:61077

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₄O₂
Molecular Mass
246.1461096
Exact Mass
246.03646008
Charge
0
InChI
InChI=1S/C8H5F3N4O2/c1-3(16)4-2-12-7-13-6(8(9,10)11)14-15(7)5(4)17/h2,17H,1H3
InChIKey
CCLNLZJQVLNBFL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc2n(c1O)nc(n2)C(F)(F)F
Isomeric Smiles
n12c(nc(n1)C(F)(F)F)ncc(c2O)C(=O)C
Calculated Properties
JChem
Acid pKa
8.818367
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7834785
LogD (pH = 7.4)
1.767952
Log P
1.7836803
Molar Refractivity
60.8765
Polarizability
17.524237
Polar Surface Area
80.38
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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