Molecule

ID:37653

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄FNO₃
Molecular Mass
251.2535632
Exact Mass
251.09577153
Charge
0
InChI
InChI=1S/C13H14FNO3/c14-11-4-2-1-3-10(11)12(16)15-7-5-9(6-8-15)13(17)18/h1-4,9H,5-8H2,(H,17,18)
InChIKey
IXXILHJJXBPAHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1ccccc1F
Isomeric Smiles
C(=O)(c1c(F)cccc1)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.900508
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.11816274
LogD (pH = 7.4)
-1.726282
Log P
1.4870508
Molar Refractivity
63.5281
Polarizability
23.760616
Polar Surface Area
57.61
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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