Molecule

ID:97877

General Information
Structure
Molecular Formula
C₉H₁₂F₃NO₅
Molecular Mass
271.1904896
Exact Mass
271.06675715
Charge
0
InChI
InChI=1S/C7H10F3NO.C2H2O4/c8-7(9,10)6(12)5-2-1-3-11-4-5;3-1(4)2(5)6/h5,11H,1-4H2;(H,3,4)(H,5,6)
InChIKey
HYNYMEKMZAZWMJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)C1CCCNC1.OC(=O)C(=O)O
Isomeric Smiles
N1CCCC(C1)C(=O)C(F)(F)F.OC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
12.703563
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.704081
LogD (pH = 7.4)
-0.809448
Log P
1.4980938
Molar Refractivity
37.4826
Polarizability
13.9952965
Polar Surface Area
29.1
Rotatable Bonds
3
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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