Molecule

ID:19765

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClF₃NO
Molecular Mass
301.6914496
Exact Mass
301.04812632
Charge
0
InChI
InChI=1S/C14H11ClF3NO/c1-8-6-10(3-4-11(8)15)20-13-5-2-9(7-12(13)19)14(16,17)18/h2-7H,19H2,1H3
InChIKey
AHEYNOXXBDIERI-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccc(c(c1)C)Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2cc(c(cc2)Cl)C)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.854864
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.639781
LogD (pH = 7.4)
4.6399198
Log P
4.6399217
Molar Refractivity
72.8189
Polarizability
26.537575
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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