Molecule

ID:97652

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BF₃KNO₂
Molecular Mass
287.1281696
Exact Mass
287.07067543
Charge
0
InChI
InChI=1S/C10H14BF3NO2.K/c1-16-9-4-3-8(10(5-9)17-2)6-15-7-11(12,13)14;/h3-5,15H,6-7H2,1-2H3;/q-1;+1
InChIKey
XACYDKUMQBKOHB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1CNC[B-](F)(F)F.[K+]
Isomeric Smiles
N(C[B-](F)(F)F)Cc1c(cc(cc1)OC)OC.[K+]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7114898
LogD (pH = 7.4)
1.7404184
Log P
1.7408
Molar Refractivity
55.4603
Polarizability
22.142756
Polar Surface Area
30.49
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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