Molecule

ID:40453

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClF₃NO
Molecular Mass
287.6648696
Exact Mass
287.03247625
Charge
0
InChI
InChI=1S/C13H9ClF3NO/c14-11-6-9(13(15,16)17)7-18-12(11)5-8-1-3-10(19)4-2-8/h1-4,6-7,19H,5H2
InChIKey
WBOFSICGJKUPTH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)Cc1ccc(cc1)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.968414
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.899383
LogD (pH = 7.4)
3.8984437
Log P
3.8996112
Molar Refractivity
65.9739
Polarizability
24.452335
Polar Surface Area
33.12
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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