Molecule

ID:19785

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₅NO
Molecular Mass
289.200736
Exact Mass
289.05260498
Charge
0
InChI
InChI=1S/C13H8F5NO/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6H,19H2
InChIKey
HRJBTUZDDDBCJQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccc(c(c1)F)F)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2cc(c(cc2)F)F)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.851637
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8077652
LogD (pH = 7.4)
3.8078582
Log P
3.8078594
Molar Refractivity
63.4057
Polarizability
22.529484
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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