Molecule

ID:64833

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BF₃KNO₂
Molecular Mass
323.1602696
Exact Mass
323.07067543
Charge
0
InChI
InChI=1S/C13H14BF3NO2.K/c1-13(2,3)20-12(19)18-10-7-5-4-6-9(10)8-11(18)14(15,16)17;/h4-8H,1-3H3;/q-1;+1
InChIKey
IIPRPASPOXMUTF-UHFFFAOYSA-N
Canonic Smiles
O=C(n1c2ccccc2cc1[B-](F)(F)F)OC(C)(C)C.[K+]
Isomeric Smiles
c1ccc2c(c1)n(c(c2)[B-](F)(F)F)C(=O)OC(C)(C)C.[K+]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1584
LogD (pH = 7.4)
3.1584
Log P
3.1584
Molar Refractivity
65.0175
Polarizability
26.951653
Polar Surface Area
31.23
Rotatable Bonds
3
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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