Molecule

ID:55556

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)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;/h1-3,8,14-15H,4-7,9H2;1H
InChIKey
BQBAFGZIEFNJFK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)CN1CCOCC1)O.Cl
Isomeric Smiles
B(c1cc(CN2CCOCC2)ccc1)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.732917
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.37113124
LogD (pH = 7.4)
1.1352592
Log P
1.1841
Molar Refractivity
58.2207
Polarizability
24.225515
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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