Molecule

ID:97776

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BF₃NO₂
Molecular Mass
273.0592096
Exact Mass
273.11479379
Charge
0
InChI
InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16/h5-7H,1-4H3
InChIKey
LFZDWNHGQKQVIG-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cncc(c1)C(F)(F)F
Isomeric Smiles
n1cc(cc(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4703991
LogD (pH = 7.4)
3.4712887
Log P
3.4713
Molar Refractivity
59.5299
Polarizability
24.228397
Polar Surface Area
31.35
Rotatable Bonds
2
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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