Molecule

ID:65105

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃F₂NO₄
Molecular Mass
237.2006264
Exact Mass
237.08126434
Charge
0
InChI
InChI=1S/C9H13F2NO4/c1-7(2,3)16-6(15)12-8(5(13)14)4-9(8,10)11/h4H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
FLCKECWKJDRFQF-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CC1(F)F)C(=O)O)OC(C)(C)C
Isomeric Smiles
C1(C(C1)(F)F)(NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.690759
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.37577793
LogD (pH = 7.4)
-1.8772675
Log P
1.4319569
Molar Refractivity
47.7372
Polarizability
18.868662
Polar Surface Area
75.63
Rotatable Bonds
4
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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