Molecule

ID:13312

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆FNO₅
Molecular Mass
273.2575432
Exact Mass
273.10125084
Charge
0
InChI
InChI=1S/C10H14FNO.C2H2O4/c1-8(13)6-12-7-9-4-2-3-5-10(9)11;3-1(4)2(5)6/h2-5,8,12-13H,6-7H2,1H3;(H,3,4)(H,5,6)
InChIKey
GTRQZPFUBDALMG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CC(CNCc1ccccc1F)O
Isomeric Smiles
CC(CNCc1c(cccc1)F)O.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
15.296025
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4591388
LogD (pH = 7.4)
0.18553603
Log P
1.4007696
Molar Refractivity
50.2335
Polarizability
19.49093
Polar Surface Area
32.26
Rotatable Bonds
5
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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