Molecule

ID:64237

General Information
Structure
Molecular Formula
C₁₀H₁₃BO₂S
Molecular Mass
208.08502
Exact Mass
208.07293106
Charge
0
InChI
InChI=1S/C10H13BO2S/c12-11(13)9-2-1-3-10(6-9)14-7-8-4-5-8/h1-3,6,8,12-13H,4-5,7H2
InChIKey
MKUPUWRGZDJOQK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)SCC1CC1)O
Isomeric Smiles
B(c1cc(SCC2CC2)ccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.690168
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8972213
LogD (pH = 7.4)
2.875903
Log P
2.8975
Molar Refractivity
55.3536
Polarizability
23.214237
Polar Surface Area
40.46
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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