Molecule

ID:8003

General Information
Structure
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Molecular Formula
C₇H₉BO₄S
Molecular Mass
200.01996
Exact Mass
200.03146017
Charge
0
InChI
InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey
VDUKDQTYMWUSAC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)C)O
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.43247
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4110957
LogD (pH = 7.4)
0.37325862
Log P
0.4116
Molar Refractivity
44.6071
Polarizability
19.55378
Polar Surface Area
74.6
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
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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