Molecule

ID:53750

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅FN₂O₄
Molecular Mass
282.2676032
Exact Mass
282.10158519
Charge
0
InChI
InChI=1S/C13H15FN2O4/c1-8-6-11(12(16(19)20)7-10(8)14)15-4-2-9(3-5-15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKey
OQKAWVCOQOLVAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1cc(C)c(cc1[N+](=O)[O-])F
Isomeric Smiles
c1([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)cc(c(c1)F)C
Calculated Properties
JChem
Acid pKa
3.6749923
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9143396
LogD (pH = 7.4)
-0.5700617
Log P
2.7505078
Molar Refractivity
71.4508
Polarizability
25.775473
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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