Molecule

ID:22044

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂O₄
Molecular Mass
268.2410232
Exact Mass
268.08593513
Charge
0
InChI
InChI=1S/C12H13FN2O4/c13-9-3-4-10(11(6-9)15(18)19)14-5-1-2-8(7-14)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17)
InChIKey
PZPJVILOVXYUHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc(cc1[N+](=O)[O-])F
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CC(CCC1)C(=O)O)F
Calculated Properties
JChem
Acid pKa
3.4960816
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.39469978
LogD (pH = 7.4)
-0.98442817
Log P
2.392994
Molar Refractivity
66.2556
Polarizability
24.030884
Polar Surface Area
86.36
Rotatable Bonds
3
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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