Molecule

ID:12418

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BNO₂
Molecular Mass
174.9922
Exact Mass
175.08045897
Charge
0
InChI
InChI=1S/C9H10BNO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-6,12-13H,1H3
InChIKey
SYWDZJWBRYIJJB-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)ccn2C)O
Isomeric Smiles
n1(ccc2cc(ccc12)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.704446
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9874303
LogD (pH = 7.4)
1.9667845
Log P
1.9877
Molar Refractivity
46.5867
Polarizability
20.523245
Polar Surface Area
45.39
Rotatable Bonds
1
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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