Molecule

ID:77199

General Information
Structure
MolImage
Molecular Formula
C₉H₉BO₂S
Molecular Mass
192.04256
Exact Mass
192.04163093
Charge
0
InChI
InChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
InChIKey
DHNHZPQPQAINDI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)cc(s2)B(O)O
Isomeric Smiles
s1c(cc2cc(ccc12)C)B(O)O
Calculated Properties
JChem
Acid pKa
7.9166884
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7756484
LogD (pH = 7.4)
2.662394
Log P
2.7773
Molar Refractivity
48.1447
Polarizability
21.481428
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
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References
Bioactivity
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