Molecule

ID:72096

General Information
Structure
Molecular Formula
C₁₀H₉ClF₃NO
Molecular Mass
251.6327696
Exact Mass
251.03247625
Charge
0
InChI
InChI=1S/C10H9ClF3NO/c1-6(11)9(16)15-8-5-3-2-4-7(8)10(12,13)14/h2-6H,1H3,(H,15,16)
InChIKey
LPZWGHVAKVEFNN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccccc1C(F)(F)F
Isomeric Smiles
C(c1c(NC(=O)C(Cl)C)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.194729
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1949127
LogD (pH = 7.4)
3.194906
Log P
3.1949127
Molar Refractivity
56.1418
Polarizability
20.172705
Polar Surface Area
29.1
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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