Molecule

ID:63146

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BN₂O₂
Molecular Mass
258.12386
Exact Mass
258.15395826
Charge
0
InChI
InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-7-12-10(8-11)9-16-17(12)5/h6-9H,1-5H3
InChIKey
TWHDNOZTKLOCGS-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
C1(C)(C)OB(c2ccc3n(C)ncc3c2)OC1(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2688944
LogD (pH = 7.4)
3.2689
Log P
3.2689
Molar Refractivity
80.9442
Polarizability
30.092134
Polar Surface Area
36.28
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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