Molecule

ID:19783

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O
Molecular Mass
254.2078696
Exact Mass
254.06669758
Charge
0
InChI
InChI=1S/C12H9F3N2O/c13-12(14,15)8-3-4-11(10(16)6-8)18-9-2-1-5-17-7-9/h1-7H,16H2
InChIKey
XVWQHNIKYLODPN-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1cccnc1)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2cnccc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.821135
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2580886
LogD (pH = 7.4)
2.304155
Log P
2.304783
Molar Refractivity
60.816
Polarizability
22.019697
Polar Surface Area
48.14
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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