Molecule

ID:87765

General Information
Structure
Molecular Formula
C₁₂H₁₈BClN₂O₃
Molecular Mass
284.54692
Exact Mass
284.10990053
Charge
0
InChI
InChI=1S/C12H17BN2O3.ClH/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(9-10)13(17)18;/h2-4,9,17-18H,5-8H2,1H3;1H
InChIKey
HVQOCKSJONHMKQ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1cccc(c1)B(O)O.Cl
Isomeric Smiles
B(c1cc(ccc1)C(=O)N1CCN(CC1)C)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.614281
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7257433
LogD (pH = 7.4)
0.46397507
Log P
0.5852
Molar Refractivity
65.5254
Polarizability
26.375622
Polar Surface Area
64.01
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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