Molecule

ID:115870

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃N₃O₂
Molecular Mass
285.2219096
Exact Mass
285.07251124
Charge
0
InChI
InChI=1S/C12H10F3N3O2/c13-12(14,15)19-9-3-1-2-7(4-9)10-17-11(20-18-10)8-5-16-6-8/h1-4,8,16H,5-6H2
InChIKey
XYGHKYQOYLMSLN-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1cccc(c1)c1noc(n1)C1CNC1)(F)F
Isomeric Smiles
n1c(noc1C1CNC1)c1cc(OC(F)(F)F)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.22714502
LogD (pH = 7.4)
1.6844612
Log P
3.4028208
Molar Refractivity
70.5178
Polarizability
23.89836
Polar Surface Area
60.18
Rotatable Bonds
4
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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