Molecule

ID:87941

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BNO₃
Molecular Mass
261.1245
Exact Mass
261.15362391
Charge
0
InChI
InChI=1S/C14H20BNO3/c1-16(13-5-3-2-4-6-13)14(17)11-7-9-12(10-8-11)15(18)19/h7-10,13,18-19H,2-6H2,1H3
InChIKey
HJTPGROLNSBJDQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)N(C1CCCCC1)C)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)N(C1CCCCC1)C)(O)O
Calculated Properties
JChem
Acid pKa
8.594494
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3686526
LogD (pH = 7.4)
2.3422403
Log P
2.369
Molar Refractivity
70.4895
Polarizability
28.526548
Polar Surface Area
60.77
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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