Molecule

ID:87665

General Information
Structure
Molecular Formula
C₇H₁₀BNO₂S₂
Molecular Mass
215.1008
Exact Mass
215.02460097
Charge
0
InChI
InChI=1S/C7H10BNO2S2/c1-12-6-2-7(4-9-3-6)13-5-8(10)11/h2-4,10-11H,5H2,1H3
InChIKey
GHHBNWZAAQZNMU-UHFFFAOYSA-N
Canonic Smiles
CSc1cncc(c1)SCB(O)O
Isomeric Smiles
n1cc(cc(c1)SC)SCB(O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7587155
LogD (pH = 7.4)
1.747819
Log P
1.7678
Molar Refractivity
53.5857
Polarizability
22.434824
Polar Surface Area
53.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
8.727169
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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