Molecule

ID:88087

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BN₂O₃
Molecular Mass
218.01694
Exact Mass
218.08627262
Charge
0
InChI
InChI=1S/C10H11BN2O3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,6H2,(H,13,14)
InChIKey
RIXOLHWXBQWQFL-UHFFFAOYSA-N
Canonic Smiles
N#CCCNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCC#N)(O)O
Calculated Properties
JChem
Acid pKa
8.609107
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.09766399
LogD (pH = 7.4)
0.07210047
Log P
0.098
Molar Refractivity
54.3419
Polarizability
21.764526
Polar Surface Area
93.35
Rotatable Bonds
4
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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