Molecule

ID:32781

General Information
Structure
MolImage
Molecular Formula
C₇H₆BNO₆
Molecular Mass
210.93664
Exact Mass
211.02881732
Charge
0
InChI
InChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
InChIKey
WNIFCLWDGNHGMX-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(cc(c1)C(=O)O)[N+](=O)[O-])O
Isomeric Smiles
c1(cc(cc(c1)[N+](=O)[O-])C(=O)O)B(O)O
Calculated Properties
JChem
Acid pKa
3.3609335
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.0211643
LogD (pH = 7.4)
-2.4558458
Log P
1.1093
Molar Refractivity
44.1802
Polarizability
17.947392
Polar Surface Area
120.9
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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