Molecule

ID:136138

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BF₄N₃
Molecular Mass
303.1067328
Exact Mass
303.15299087
Charge
0
InChI
InChI=1S/C13H18N3.BF4/c1-9-6-10(2)13(11(3)7-9)16-8-15(5)12(4)14-16;2-1(3,4)5/h6-8H,1-5H3;/q+1;-1
InChIKey
FTMHTTDMZWLISN-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Cc1cc(C)c(c(c1)C)n1nc([n+](c1)C)C
Isomeric Smiles
[B-](F)(F)(F)F.Cc1cc(c(c(c1)C)n1c[n+](c(n1)C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.0049709
LogD (pH = 7.4)
-1.0049709
Log P
-1.0049709
Molar Refractivity
67.4761
Polarizability
25.6131
Polar Surface Area
21.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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