Molecule

ID:97883

General Information
Structure
Molecular Formula
C₉H₁₄F₃NO₅
Molecular Mass
273.2063696
Exact Mass
273.08240721
Charge
0
InChI
InChI=1S/C7H12F3NO.C2H2O4/c8-7(9,10)6(12)5-2-1-3-11-4-5;3-1(4)2(5)6/h5-6,11-12H,1-4H2;(H,3,4)(H,5,6)
InChIKey
HFOXSBGABFJAJI-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)C1CCCNC1.OC(=O)C(=O)O
Isomeric Smiles
N1CCCC(C1)C(C(F)(F)F)O.OC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
11.256216
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5743856
LogD (pH = 7.4)
-1.8381281
Log P
0.3961811
Molar Refractivity
38.2572
Polarizability
14.512119
Polar Surface Area
32.26
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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