Molecule

ID:52684

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BN₂O₃
Molecular Mass
208.02212
Exact Mass
208.10192269
Charge
0
InChI
InChI=1S/C9H13BN2O3/c13-10(14)8-1-2-9(11-7-8)12-3-5-15-6-4-12/h1-2,7,13-14H,3-6H2
InChIKey
FFPQELNXDVTLEW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(nc1)N1CCOCC1)O
Isomeric Smiles
c1(cnc(cc1)N1CCOCC1)B(O)O
Calculated Properties
JChem
Acid pKa
8.7285185
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7639502
LogD (pH = 7.4)
0.92524403
Log P
0.9483
Molar Refractivity
52.2632
Polarizability
21.13217
Polar Surface Area
65.82
Rotatable Bonds
2
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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