Molecule

ID:71328

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄BNO₂
Molecular Mass
179.02396
Exact Mass
179.11175909
Charge
0
InChI
InChI=1S/C9H14BNO2/c1-7(2)11-9-5-3-8(4-6-9)10(12)13/h3-7,11-13H,1-2H3
InChIKey
DJSHCMVTELTHFC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)NC(C)C)O
Isomeric Smiles
B(c1ccc(NC(C)C)cc1)(O)O
Calculated Properties
JChem
Acid pKa
9.094332
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.9633446
LogD (pH = 7.4)
1.9605788
Log P
1.9693
Molar Refractivity
49.9647
Polarizability
20.196648
Polar Surface Area
52.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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