Molecule

ID:21991

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂O₄
Molecular Mass
268.2410232
Exact Mass
268.08593513
Charge
0
InChI
InChI=1S/C12H13FN2O4/c13-10-7-9(15(18)19)1-2-11(10)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKey
XPMOSINNTOGFGS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CCC(CC1)C(=O)O)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6433408
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3835551
LogD (pH = 7.4)
-1.0903336
Log P
2.2370865
Molar Refractivity
66.4096
Polarizability
24.029285
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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