Molecule

ID:88068

General Information
Structure
MolImage
Molecular Formula
C₉H₈BNO₂
Molecular Mass
172.97632
Exact Mass
173.0648089
Charge
0
InChI
InChI=1S/C9H8BNO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6,12-13H
InChIKey
IBOPZLYQFBLSRH-UHFFFAOYSA-N
Canonic Smiles
N#C/C=C/c1ccccc1B(O)O
Isomeric Smiles
B(c1c(cccc1)/C=C/C#N)(O)O
Calculated Properties
JChem
Acid pKa
8.642035
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3314886
LogD (pH = 7.4)
2.3077397
Log P
2.3318
Molar Refractivity
46.5847
Polarizability
18.728386
Polar Surface Area
64.25
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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