Molecule

ID:12334

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FNO₃
Molecular Mass
237.2269832
Exact Mass
237.08012147
Charge
0
InChI
InChI=1S/C12H12FNO3/c13-9-1-2-10-8(7-9)5-6-14(10)11(15)3-4-12(16)17/h1-2,7H,3-6H2,(H,16,17)
InChIKey
ZDCJLZIXLLVVRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N1CCc2c1ccc(c2)F
Isomeric Smiles
C(=O)(CCC(=O)N1CCc2cc(ccc12)F)O
Calculated Properties
JChem
Acid pKa
3.9357054
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.48882416
LogD (pH = 7.4)
-2.1123035
Log P
1.0824754
Molar Refractivity
58.4562
Polarizability
22.127232
Polar Surface Area
57.61
Rotatable Bonds
3
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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