Molecule

ID:64379

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BNO₃
Molecular Mass
193.00748
Exact Mass
193.09102365
Charge
0
InChI
InChI=1S/C9H12BNO3/c1-2-11-9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
InChIKey
DONAYSCOAAAZKS-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(C(=O)NCC)cc1)(O)O
Calculated Properties
JChem
Acid pKa
8.598379
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.87955564
LogD (pH = 7.4)
0.85337156
Log P
0.8799
Molar Refractivity
49.3272
Polarizability
20.058273
Polar Surface Area
69.56
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
No Data Available
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Molecule Details
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References
Bioactivity
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