Molecule

ID:2511

General Information
Structure
MolImage
Molecular Formula
C₆H₆BNO₄
Molecular Mass
166.92714
Exact Mass
167.03898808
Charge
0
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)[N+](=O)[O-])O
Isomeric Smiles
OB(O)c1cccc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.387791
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5928411
LogD (pH = 7.4)
1.5511011
Log P
1.5934
Molar Refractivity
36.924
Polarizability
15.466121
Polar Surface Area
83.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.52
LOG S
-2.08
Solubility (Water)
1.40e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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