Molecule

ID:21997

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂O₄
Molecular Mass
268.2410232
Exact Mass
268.08593513
Charge
0
InChI
InChI=1S/C12H13FN2O4/c13-9-7-8(15(18)19)4-5-10(9)14-6-2-1-3-11(14)12(16)17/h4-5,7,11H,1-3,6H2,(H,16,17)
InChIKey
FSFDTZCRILGPCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ccc(cc1F)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1C(CCCC1)C(=O)O)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2686183
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.4916881
LogD (pH = 7.4)
-0.72827893
Log P
2.7042816
Molar Refractivity
65.9996
Polarizability
24.028736
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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