Molecule

ID:88082

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BNO₃
Molecular Mass
207.03406
Exact Mass
207.10667371
Charge
0
InChI
InChI=1S/C10H14BNO3/c1-2-6-12-10(13)8-4-3-5-9(7-8)11(14)15/h3-5,7,14-15H,2,6H2,1H3,(H,12,13)
InChIKey
DZGOREURDIPFFZ-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCC)(O)O
Calculated Properties
JChem
Acid pKa
8.609139
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.348164
LogD (pH = 7.4)
1.3226024
Log P
1.3485
Molar Refractivity
53.8512
Polarizability
21.894331
Polar Surface Area
69.56
Rotatable Bonds
4
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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