Molecule

ID:64307

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BNO₃
Molecular Mass
193.00748
Exact Mass
193.09102365
Charge
0
InChI
InChI=1S/C9H12BNO3/c1-11(2)9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey
QJYYVSIRDJVQJW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)N(C)C)O
Isomeric Smiles
C(=O)(c1ccc(B(O)O)cc1)N(C)C
Calculated Properties
JChem
Acid pKa
8.595699
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.78355354
LogD (pH = 7.4)
0.7572123
Log P
0.7839
Molar Refractivity
49.4753
Polarizability
20.058111
Polar Surface Area
60.77
Rotatable Bonds
2
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
References
Bioactivity
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