Molecule

ID:95442

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BF₄N₂O₄
Molecular Mass
360.0686328
Exact Mass
360.09045019
Charge
0
InChI
InChI=1S/C14H13N2O4.BF4/c1-20-14(17)12-6-8-15(9-7-12)10-11-2-4-13(5-3-11)16(18)19;2-1(3,4)5/h2-9H,10H2,1H3;/q+1;-1
InChIKey
FOUOONCHVJQTTI-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.COC(=O)c1cc[n+](cc1)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C[n+]1ccc(cc1)C(=O)OC)[O-].[B-](F)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.303267
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.5198607
LogD (pH = 7.4)
-1.5198607
Log P
-1.5198607
Molar Refractivity
74.0191
Polarizability
27.337873
Polar Surface Area
76.0
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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