Molecule

ID:29868

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆BClN₂O₃
Molecular Mass
258.50964
Exact Mass
258.09425046
Charge
0
InChI
InChI=1S/C10H15BN2O3.ClH/c1-8-6-9(11(14)15)7-12-10(8)13-2-4-16-5-3-13;/h6-7,14-15H,2-5H2,1H3;1H
InChIKey
IIFFJYFVBBCWCK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cnc1N1CCOCC1)B(O)O.Cl
Isomeric Smiles
c1(cnc(c(c1)C)N1CCOCC1)B(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.749118
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.018196
LogD (pH = 7.4)
1.3873891
Log P
1.4155
Molar Refractivity
57.3044
Polarizability
22.891684
Polar Surface Area
65.82
Rotatable Bonds
2
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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