Molecule

ID:2355

General Information
Structure
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Molecular Formula
C₁₂H₁₂B₂O₄
Molecular Mass
241.84328
Exact Mass
242.09216966
Charge
0
InChI
InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H
InChIKey
SLHKDOGTVUCXKX-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)c1ccc(cc1)B(O)O)O
Isomeric Smiles
B(O)(O)c1ccc(cc1)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.441313
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.9169056
LogD (pH = 7.4)
2.879015
Log P
2.9174
Molar Refractivity
60.2852
Polarizability
27.707808
Polar Surface Area
80.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-3.76
Solubility (Water)
4.18e-02 g/l
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
No Data Available
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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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