Molecule

ID:97667

General Information
Structure
Molecular Formula
C₁₀H₇F₃N₂O₂
Molecular Mass
244.1699896
Exact Mass
244.04596213
Charge
0
InChI
InChI=1S/C10H7F3N2O2/c1-17-9(16)6-4-5-2-3-7(10(11,12)13)15-8(5)14-6/h2-4H,1H3,(H,14,15)
InChIKey
NTGSANHPXZCAHT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)nc(cc2)C(F)(F)F
Isomeric Smiles
n1c2c(ccc1C(F)(F)F)cc([nH]2)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.5613165
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4089615
LogD (pH = 7.4)
2.4087114
Log P
2.4089744
Molar Refractivity
52.4447
Polarizability
19.68216
Polar Surface Area
54.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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