Molecule

ID:20274

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₄NO
Molecular Mass
271.2102728
Exact Mass
271.06202679
Charge
0
InChI
InChI=1S/C13H9F4NO/c14-10-3-1-2-4-12(10)19-8-5-6-11(18)9(7-8)13(15,16)17/h1-7H,18H2
InChIKey
HEKLMSKCXDEVRQ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1Oc1ccc(c(c1)C(F)(F)F)N
Isomeric Smiles
c1(C(F)(F)F)c(ccc(c1)Oc1c(F)cccc1)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6649425
LogD (pH = 7.4)
3.6651547
Log P
3.6651576
Molar Refractivity
63.1893
Polarizability
22.66115
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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