Molecule

ID:43450

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇F₃N₂O₄
Molecular Mass
346.3016896
Exact Mass
346.11404169
Charge
0
InChI
InChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-4-3-7-19(9-10)13-6-5-11(20(22)23)8-12(13)15(16,17)18/h5-6,8,10H,2-4,7,9H2,1H3
InChIKey
OKDAICMZHCXMHA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCCN(C1)c1ccc(cc1C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)N1CCCC(C1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6308424
LogD (pH = 7.4)
3.6308424
Log P
3.6308424
Molar Refractivity
81.5306
Polarizability
29.426764
Polar Surface Area
75.36
Rotatable Bonds
6
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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