Molecule

ID:74655

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₃
Molecular Mass
164.95432
Exact Mass
165.05972352
Charge
0
InChI
InChI=1S/C7H8BNO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H2,9,10)
InChIKey
LBWJTKOVBMVJJX-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccccc1B(O)O
Isomeric Smiles
O=C(c1c(cccc1)B(O)O)N
Calculated Properties
JChem
Acid pKa
8.331903
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.29026413
LogD (pH = 7.4)
0.24309568
Log P
0.2909
Molar Refractivity
39.6819
Polarizability
16.391863
Polar Surface Area
83.55
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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