Molecule

ID:19739

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClF₃NO
Molecular Mass
301.6914496
Exact Mass
301.04812632
Charge
0
InChI
InChI=1S/C14H11ClF3NO/c1-8-2-4-10(15)13(6-8)20-12-5-3-9(7-11(12)19)14(16,17)18/h2-7H,19H2,1H3
InChIKey
XJUKBAGJRXOMJZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Oc1ccc(cc1N)C(F)(F)F)Cl
Isomeric Smiles
C(c1cc(c(Oc2c(ccc(c2)C)Cl)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.821402
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.6397896
LogD (pH = 7.4)
4.6399198
Log P
4.6399217
Molar Refractivity
72.8189
Polarizability
26.560127
Polar Surface Area
35.25
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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