Molecule

ID:57211

General Information
Structure
MolImage
Molecular Formula
C₉H₈BNO₂
Molecular Mass
172.97632
Exact Mass
173.0648089
Charge
0
InChI
InChI=1S/C9H8BNO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12-13H
InChIKey
JLOLSBLXNMVKGY-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)cccn2)O
Isomeric Smiles
c1(ccc2c(c1)cccn2)B(O)O
Calculated Properties
JChem
Acid pKa
8.781072
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7186092
LogD (pH = 7.4)
1.7114555
Log P
1.7292
Molar Refractivity
44.5248
Polarizability
20.177109
Polar Surface Area
53.35
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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