Molecule

ID:75698

General Information
Structure
Molecular Formula
C₇H₉BO₄S
Molecular Mass
200.01996
Exact Mass
200.03146017
Charge
0
InChI
InChI=1S/C7H9BO4S/c1-2-12-7(9)6-3-5(4-13-6)8(10)11/h3-4,10-11H,2H2,1H3
InChIKey
FIVYXNYCQWBICR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1scc(c1)B(O)O
Isomeric Smiles
s1c(cc(c1)B(O)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.251995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9517361
LogD (pH = 7.4)
1.8956462
Log P
1.9525
Molar Refractivity
44.2673
Polarizability
18.587303
Polar Surface Area
66.76
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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