Molecule

ID:95222

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃N₃O₂
Molecular Mass
289.2536696
Exact Mass
289.10381136
Charge
0
InChI
InChI=1S/C12H14F3N3O2/c13-12(14,15)9-2-3-10(11(8-9)18(19)20)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7H2
InChIKey
NPWQDZRJYNUBQA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCNCCC1)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)N1CCCNCC1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.75700897
LogD (pH = 7.4)
0.2976189
Log P
2.4231536
Molar Refractivity
69.4058
Polarizability
24.582214
Polar Surface Area
61.09
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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