Molecule

ID:88064

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₂S
Molecular Mass
181.01992
Exact Mass
181.0368799
Charge
0
InChI
InChI=1S/C7H8BNO2S/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4,10-11H,(H2,9,12)
InChIKey
ZPKLUYJBCAHWIW-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)C(=S)N)O
Isomeric Smiles
B(c1cc(ccc1)C(=S)N)(O)O
Calculated Properties
JChem
Acid pKa
8.672485
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.0248097
LogD (pH = 7.4)
1.0026286
Log P
1.0251
Molar Refractivity
47.6728
Polarizability
19.735344
Polar Surface Area
66.48
Rotatable Bonds
2
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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