Molecule

ID:75814

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BNO₅
Molecular Mass
259.0225
Exact Mass
259.06520283
Charge
0
InChI
InChI=1S/C12H10BNO5/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18/h1-8,15-16H
InChIKey
COFSQPXQXYCXFW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)Oc1ccccc1[N+](=O)[O-])O
Isomeric Smiles
O(c1ccc(cc1)B(O)O)c1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.825627
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.022196
LogD (pH = 7.4)
3.0064855
Log P
3.0224
Molar Refractivity
64.169
Polarizability
25.750986
Polar Surface Area
95.51
Rotatable Bonds
4
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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