Molecule

ID:57228

General Information
Structure
MolImage
Molecular Formula
C₉H₉BN₂O₂
Molecular Mass
187.99096
Exact Mass
188.07570794
Charge
0
InChI
InChI=1S/C9H9BN2O2/c13-10(14)8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6,13-14H,(H,11,12)
InChIKey
VRRAGHYTEHJUTF-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)c1n[nH]cc1)O
Isomeric Smiles
[nH]1nc(cc1)c1cc(ccc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.664272
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4153584
LogD (pH = 7.4)
1.3940266
Log P
1.4158
Molar Refractivity
49.3046
Polarizability
21.29108
Polar Surface Area
69.14
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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