Molecule

ID:19738

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClF₃NO
Molecular Mass
287.6648696
Exact Mass
287.03247625
Charge
0
InChI
InChI=1S/C13H9ClF3NO/c14-9-3-1-2-4-11(9)19-12-6-5-8(7-10(12)18)13(15,16)17/h1-7H,18H2
InChIKey
FVOVMZJDWDGYHL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccccc1Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2c(Cl)cccc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.82179
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.126381
LogD (pH = 7.4)
4.1264987
Log P
4.1265
Molar Refractivity
67.7777
Polarizability
24.821701
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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