Molecule

ID:55557

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BClNO₃
Molecular Mass
257.52158
Exact Mass
257.09900149
Charge
0
InChI
InChI=1S/C11H16BNO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4,14-15H,5-9H2;1H
InChIKey
WYHUHFLLLSCYEW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CN1CCOCC1)O.Cl
Isomeric Smiles
B(c1ccc(CN2CCOCC2)cc1)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.753031
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.028349768
LogD (pH = 7.4)
1.0885134
Log P
1.1841
Molar Refractivity
58.2207
Polarizability
24.225466
Polar Surface Area
52.93
Rotatable Bonds
3
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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