Molecule

ID:96215

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClF₃NO₅
Molecular Mass
281.6141496
Exact Mass
281.0277848
Charge
0
InChI
InChI=1S/C7H9ClF3NO4.H2O/c1-2-16-5(14)6(15,7(9,10)11)12-4(13)3-8;/h15H,2-3H2,1H3,(H,12,13);1H2
InChIKey
QKLHFKMDBNNAQV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(F)(F)F)(NC(=O)CCl)O.O
Isomeric Smiles
N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CCl.O
Calculated Properties
JChem
Acid pKa
5.9616427
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7277862
LogD (pH = 7.4)
-0.1692231
Log P
0.84097457
Molar Refractivity
46.4559
Polarizability
18.1057
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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