Molecule

ID:98540

General Information
Structure
MolImage
Molecular Formula
C₆H₅BF₃NO₂
Molecular Mass
190.9156096
Exact Mass
191.03654347
Charge
0
InChI
InChI=1S/C6H5BF3NO2/c8-6(9,10)5-3-4(7(12)13)1-2-11-5/h1-3,12-13H
InChIKey
PHLLTVDZCKUNJN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccnc(c1)C(F)(F)F)O
Isomeric Smiles
OB(c1ccnc(c1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
8.457929
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6093242
LogD (pH = 7.4)
1.5735548
Log P
1.6098
Molar Refractivity
34.0483
Polarizability
14.0242195
Polar Surface Area
53.35
Rotatable Bonds
2
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
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References
Bioactivity
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