Molecule

ID:99396

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BFNO₂
Molecular Mass
247.0731032
Exact Mass
247.11798735
Charge
0
InChI
InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(15)7-9(11)8-16/h5-7H,1-4H3
InChIKey
IMEIHRCZDURBEC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(F)ccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2c(cc(cc2)F)C#N)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8549
LogD (pH = 7.4)
3.8549
Log P
3.8549
Molar Refractivity
61.6511
Polarizability
25.496367
Polar Surface Area
42.25
Rotatable Bonds
1
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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