Molecule

ID:93050

General Information
Structure
MolImage
Molecular Formula
C₉H₉BClF₄NO
Molecular Mass
269.4314728
Exact Mass
269.04018487
Charge
0
InChI
InChI=1S/C9H9ClNO.BF4/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
InChIKey
MLQZANYFUYLJRK-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.CC[n+]1c(Cl)oc2c1cccc2
Isomeric Smiles
o1c2c(cccc2)[n+](c1Cl)CC.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-1.7979934
LogD (pH = 7.4)
-1.7979934
Log P
-1.7979934
Molar Refractivity
58.5827
Polarizability
19.78226
Polar Surface Area
17.02
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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