Molecule

ID:70822

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BNO₂
Molecular Mass
245.1251
Exact Mass
245.15870929
Charge
0
InChI
InChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-6,9,16H,7-8H2,1-4H3
InChIKey
ZYOHYGQNRQMVMG-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc2c(c1)CCN2
Isomeric Smiles
N1CCc2cc(ccc12)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4541516
LogD (pH = 7.4)
3.4559767
Log P
3.456
Molar Refractivity
69.2165
Polarizability
28.017176
Polar Surface Area
30.49
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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