Molecule

ID:75808

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BNO₃
Molecular Mass
247.09792
Exact Mass
247.13797384
Charge
0
InChI
InChI=1S/C13H18BNO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-4,9-10,17-18H,5-8H2,1H3
InChIKey
KDLCYMDXPOEVCG-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)C(=O)c1cccc(c1)B(O)O
Isomeric Smiles
O=C(N1CCC(CC1)C)c1cccc(c1)B(O)O
Calculated Properties
JChem
Acid pKa
8.607833
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.835963
LogD (pH = 7.4)
1.8103266
Log P
1.8363
Molar Refractivity
66.1659
Polarizability
26.685877
Polar Surface Area
60.77
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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