Molecule
ID:89035
General Information
Molecular Formula
C₁₂H₁₀B₂O₄S
Molecular Mass
271.8924
Exact Mass
272.0485906
Charge
0
InChI
InChI=1S/C12H10B2O4S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6,15-18H
InChIKey
ZRFLHPYMEWINRJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)c1cc(ccc1s2)B(O)O)O
Isomeric Smiles
s1c2c(cc(cc2)B(O)O)c2c1ccc(c2)B(O)O
Calculated Properties
JChem
Acid pKa
8.306333
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
3.0545256
LogD (pH = 7.4)
3.0035365
Log P
3.0552
Molar Refractivity
64.7234
Polarizability
30.442585
Polar Surface Area
80.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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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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