Molecule

ID:101641

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₃N₂O₂
Molecular Mass
256.1806896
Exact Mass
256.04596213
Charge
0
InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)10-4-7(15-16-10)6-1-2-8-9(3-6)18-5-17-8/h1-4H,5H2,(H,15,16)
InChIKey
IBBFTLXZTITAMF-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(c1)c1ccc2c(c1)OCO2)(F)F
Isomeric Smiles
c1(cc(n[nH]1)c1cc2c(OCO2)cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.105884
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7315288
LogD (pH = 7.4)
2.7315795
Log P
2.7315886
Molar Refractivity
56.1277
Polarizability
21.704836
Polar Surface Area
47.14
Rotatable Bonds
2
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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