Molecule

ID:87943

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈BNO₃
Molecular Mass
283.13002
Exact Mass
283.13797384
Charge
0
InChI
InChI=1S/C16H18BNO3/c1-2-18(12-13-6-4-3-5-7-13)16(19)14-8-10-15(11-9-14)17(20)21/h3-11,20-21H,2,12H2,1H3
InChIKey
JXQDQZJKWVFJKV-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1ccc(cc1)B(O)O)Cc1ccccc1
Isomeric Smiles
B(c1ccc(cc1)C(=O)N(CC)Cc1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.593717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.902652
LogD (pH = 7.4)
2.8761938
Log P
2.903
Molar Refractivity
78.8365
Polarizability
31.481382
Polar Surface Area
60.77
Rotatable Bonds
5
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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