Molecule

ID:6687

General Information
Structure
MolImage
Molecular Formula
C₄H₅BO₂S
Molecular Mass
127.9573
Exact Mass
128.0103308
Charge
0
InChI
InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
InChIKey
QNMBSXGYAQZCTN-UHFFFAOYSA-N
Canonic Smiles
OB(c1cscc1)O
Isomeric Smiles
c1(ccsc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.435264
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3086989
LogD (pH = 7.4)
1.2710947
Log P
1.3092
Molar Refractivity
27.7093
Polarizability
12.234773
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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