Molecule

ID:93263

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO₄
Molecular Mass
225.1220496
Exact Mass
225.02489234
Charge
0
InChI
InChI=1S/C7H6F3NO4/c8-7(9,10)6(14)11-3-1-2-4(12)15-5(3)13/h3H,1-2H2,(H,11,14)/t3-/m0/s1
InChIKey
MLCDEEZAJGXKJV-VKHMYHEASA-N
Canonic Smiles
O=C(C(F)(F)F)N[C@H]1CCC(=O)OC1=O
Isomeric Smiles
N([C@@H]1C(=O)OC(=O)CC1)C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.6380734
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.50195754
LogD (pH = 7.4)
-0.7836707
Log P
0.15348524
Molar Refractivity
38.5363
Polarizability
14.968691
Polar Surface Area
72.47
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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