Molecule

ID:76490

General Information
Structure
MolImage
Molecular Formula
C₇H₇BN₂O₆
Molecular Mass
225.95128
Exact Mass
226.03971635
Charge
0
InChI
InChI=1S/C7H7BN2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3,11-12H,1H3
InChIKey
ZESXGHPFWNSQQV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(B(O)O)c(c(c1)[N+](=O)[O-])C
Isomeric Smiles
B(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C)(O)O
Calculated Properties
JChem
Acid pKa
8.138834
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.0132089
LogD (pH = 7.4)
1.9417571
Log P
2.0142
Molar Refractivity
48.2857
Polarizability
19.266386
Polar Surface Area
126.74
Rotatable Bonds
3
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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