Molecule

ID:2015

General Information
Structure
Molecular Formula
C₁₄H₁₀F₃NO₂
Molecular Mass
281.2299096
Exact Mass
281.06636323
Charge
0
InChI
InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
InChIKey
LPEPZBJOKDYZAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(ccccc1Nc1cc(ccc1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8783112
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6219354
LogD (pH = 7.4)
2.0239105
Log P
5.248603
Molar Refractivity
67.7741
Polarizability
24.517488
Polar Surface Area
49.33
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.6
LOG S
-4.55
Solubility (Water)
8.00e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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