Molecule

ID:91502

General Information
Structure
MolImage
Molecular Formula
C₉H₈BNO₃
Molecular Mass
188.97572
Exact Mass
189.05972352
Charge
0
InChI
InChI=1S/C9H8BNO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6,12-13H
InChIKey
VEJIQHRMIYFYPS-UHFFFAOYSA-N
Canonic Smiles
OB(c1onc(c1)c1ccccc1)O
Isomeric Smiles
o1c(cc(n1)c1ccccc1)B(O)O
Calculated Properties
JChem
Acid pKa
7.092397
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.159895
LogD (pH = 7.4)
1.6872743
Log P
2.1708
Molar Refractivity
46.063
Polarizability
20.47641
Polar Surface Area
66.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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