Molecule

ID:22016

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂O₄
Molecular Mass
318.2485296
Exact Mass
318.08274157
Charge
0
InChI
InChI=1S/C13H13F3N2O4/c14-13(15,16)9-3-4-10(11(6-9)18(21)22)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)
InChIKey
OCAPOQDIRKGNKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)N1CC(CCC1)C(=O)O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.732941
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3599824
LogD (pH = 7.4)
-0.16426457
Log P
3.1281404
Molar Refractivity
72.0129
Polarizability
25.614517
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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