Molecule

ID:98573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₄F₅NO₂
Molecular Mass
289.157676
Exact Mass
289.01621947
Charge
0
InChI
InChI=1S/C12H4F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-1-3-18-4-2-5/h1-4H
InChIKey
SECUXNAZTVWKIT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1ccncc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1281443
LogD (pH = 7.4)
3.1304884
Log P
3.1305184
Molar Refractivity
56.786
Polarizability
20.645973
Polar Surface Area
39.19
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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