Molecule

ID:7820

General Information
Structure
MolImage
Molecular Formula
C₈H₈BNO₂
Molecular Mass
160.96562
Exact Mass
161.0648089
Charge
0
InChI
InChI=1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H
InChIKey
VHADYSUJZAPXOW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)cc[nH]2)O
Isomeric Smiles
c12c(cc[nH]1)cc(cc2)B(O)O
Calculated Properties
JChem
Acid pKa
8.704976
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.7409307
LogD (pH = 7.4)
1.7203094
Log P
1.7412
Molar Refractivity
41.69
Polarizability
18.760754
Polar Surface Area
56.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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