Molecule

ID:19068

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FO₃
Molecular Mass
224.2282232
Exact Mass
224.0848725
Charge
0
InChI
InChI=1S/C12H13FO3/c13-10-4-2-1-3-9(10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKey
NRKNYZPHABISIQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCOCC1)c1ccccc1F
Isomeric Smiles
C1(c2c(F)cccc2)(C(=O)O)CCOCC1
Calculated Properties
JChem
Acid pKa
3.9641423
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4862432
LogD (pH = 7.4)
-1.1490942
Log P
2.0301802
Molar Refractivity
56.2068
Polarizability
21.580221
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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