Molecule

ID:88403

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BNO₂
Molecular Mass
233.1144
Exact Mass
233.15870929
Charge
0
InChI
InChI=1S/C13H20BNO2/c1-9-6-7-11(15)10(8-9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
InChIKey
LOOBNTHIWCHTCR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)N
Isomeric Smiles
Nc1c(cc(cc1)C)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5815394
LogD (pH = 7.4)
3.584364
Log P
3.5844
Molar Refractivity
65.4547
Polarizability
26.909473
Polar Surface Area
44.48
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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