Molecule

ID:57227

General Information

Structure

MolImage

Molecular Formula

C₈H₇BO₂S

Molecular Mass

178.01598

Exact Mass

178.02598086

Charge

0

InChI

InChI=1S/C8H7BO2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5,10-11H

InChIKey

RVFILKCRCVFHPV-UHFFFAOYSA-N

Canonic Smiles

OB(c1cccc2c1scc2)O

Isomeric Smiles

c1c(c2sccc2cc1)B(O)O

Calculated Properties

JChem

Acid pKa

8.393472

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

2.3850484

LogD (pH = 7.4)

2.343822

Log P

2.3856

Molar Refractivity

43.9436

Polarizability

19.705162

Polar Surface Area

40.46

Rotatable Bonds

1

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