Molecule

ID:75445

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BN₂O₃
Molecular Mass
208.02212
Exact Mass
208.10192269
Charge
0
InChI
InChI=1S/C9H13BN2O3/c11-12-9(13)6-3-7-1-4-8(5-2-7)10(14)15/h1-2,4-5,14-15H,3,6,11H2,(H,12,13)
InChIKey
CHMVRIUROYAQAT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)CCC(=O)NN)(O)O
Calculated Properties
JChem
Acid pKa
8.752379
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.78660685
LogD (pH = 7.4)
0.77059174
Log P
0.7894
Molar Refractivity
52.8184
Polarizability
21.70116
Polar Surface Area
95.58
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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