Molecule

ID:88220

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BN₂O₂
Molecular Mass
190.00684
Exact Mass
190.091358
Charge
0
InChI
InChI=1S/C9H11BN2O2/c1-6-3-9-7(5-11-12(9)2)4-8(6)10(13)14/h3-5,13-14H,1-2H3
InChIKey
VBZJUAROEJPNAK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2cnn(c2cc1C)C)O
Isomeric Smiles
n1(ncc2cc(c(cc12)C)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.725775
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4752369
LogD (pH = 7.4)
1.455564
Log P
1.4755
Molar Refractivity
60.8758
Polarizability
21.373524
Polar Surface Area
58.28
Rotatable Bonds
1
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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