Molecule

ID:88217

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BN₂O₂
Molecular Mass
190.00684
Exact Mass
190.091358
Charge
0
InChI
InChI=1S/C9H11BN2O2/c1-6-3-4-8(10(13)14)7-5-11-12(2)9(6)7/h3-5,13-14H,1-2H3
InChIKey
HMBKSPKUSLDUNC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c2c1cnn2C)C)O
Isomeric Smiles
n1(c2c(ccc(c2cn1)B(O)O)C)C
Calculated Properties
JChem
Acid pKa
8.545937
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4751031
LogD (pH = 7.4)
1.4456793
Log P
1.4755
Molar Refractivity
60.8758
Polarizability
21.379776
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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