Molecule

ID:40446

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClF₃N₂O
Molecular Mass
274.6263496
Exact Mass
274.01207516
Charge
0
InChI
InChI=1S/C11H6ClF3N2O/c12-9-4-7(11(13,14)15)5-16-10(9)17-3-1-2-8(17)6-18/h1-6H
InChIKey
YKDLDMXRWLLZKB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1(c2ncc(cc2Cl)C(F)(F)F)c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7889762
LogD (pH = 7.4)
2.7889998
Log P
2.789
Molar Refractivity
71.207
Polarizability
21.855532
Polar Surface Area
34.89
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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