Molecule

ID:22167

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂O₄
Molecular Mass
304.2219496
Exact Mass
304.0670915
Charge
0
InChI
InChI=1S/C12H11F3N2O4/c13-12(14,15)7-3-4-8(10(6-7)17(20)21)16-5-1-2-9(16)11(18)19/h3-4,6,9H,1-2,5H2,(H,18,19)
InChIKey
HCNDRCXDWXUIPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1C(CCC1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4022357
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.90942335
LogD (pH = 7.4)
-0.40749013
Log P
2.9948595
Molar Refractivity
67.1559
Polarizability
23.82819
Polar Surface Area
86.36
Rotatable Bonds
4
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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