Molecule

ID:9861

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₆NO
Molecular Mass
259.1483992
Exact Mass
259.04318317
Charge
0
InChI
InChI=1S/C9H7F6NO/c10-8(11,12)7(17,9(13,14)15)5-1-3-6(16)4-2-5/h1-4,17H,16H2
InChIKey
TZEJXCIGVMTMDY-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)N
Isomeric Smiles
c1c(ccc(c1)C(C(F)(F)F)(C(F)(F)F)O)N
Calculated Properties
JChem
Acid pKa
7.514493
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2612877
LogD (pH = 7.4)
2.0233827
Log P
2.2706983
Molar Refractivity
48.0343
Polarizability
16.874298
Polar Surface Area
46.25
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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