Molecule

ID:11052

General Information
Structure
Molecular Formula
C₁₂H₁₄FNO₄
Molecular Mass
255.2422632
Exact Mass
255.09068615
Charge
0
InChI
InChI=1S/C12H14FNO4/c1-2-18-12(17)14-10(7-11(15)16)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16)
InChIKey
VRLVLMFVVSKWFT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(c1ccc(cc1)F)CC(=O)O
Isomeric Smiles
C(C(NC(=O)OCC)c1ccc(cc1)F)C(=O)O
Calculated Properties
JChem
Acid pKa
4.082434
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3809082
LogD (pH = 7.4)
-1.2984734
Log P
1.811425
Molar Refractivity
61.018
Polarizability
23.595861
Polar Surface Area
75.63
Rotatable Bonds
6
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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