Molecule

ID:64737

General Information
Structure
MolImage
Molecular Formula
C₆H₆BNO₄
Molecular Mass
166.92714
Exact Mass
167.03898808
Charge
0
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,9-10H
InChIKey
NSFJAFZHYOAMHL-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)[N+](=O)[O-])O
Isomeric Smiles
[N+](=O)(c1ccc(B(O)O)cc1)[O-]
Calculated Properties
JChem
Acid pKa
8.378958
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5928296
LogD (pH = 7.4)
1.5502713
Log P
1.5934
Molar Refractivity
36.924
Polarizability
15.466752
Polar Surface Area
83.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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