Molecule

ID:63007

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FNO₃
Molecular Mass
225.2162832
Exact Mass
225.08012147
Charge
0
InChI
InChI=1S/C11H12FNO3/c12-8-2-1-3-9(6-8)13-4-5-16-10(7-13)11(14)15/h1-3,6,10H,4-5,7H2,(H,14,15)
InChIKey
FLXLSAHUYGGLMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1OCCN(C1)c1cccc(c1)F
Isomeric Smiles
N1(CC(C(=O)O)OCC1)c1cc(F)ccc1
Calculated Properties
JChem
Acid pKa
3.6862223
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11671115
LogD (pH = 7.4)
-1.6155511
Log P
1.6954308
Molar Refractivity
55.6074
Polarizability
20.929012
Polar Surface Area
49.77
Rotatable Bonds
2
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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