Molecule

ID:80592

General Information
Structure
MolImage
Molecular Formula
C₈H₇BO₂S
Molecular Mass
178.01598
Exact Mass
178.02598086
Charge
0
InChI
InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
InChIKey
QVANIYYVZZLQJP-UHFFFAOYSA-N
Canonic Smiles
OB(c1csc2c1cccc2)O
Isomeric Smiles
B(c1csc2ccccc12)(O)O
Calculated Properties
JChem
Acid pKa
8.283842
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.38489
LogD (pH = 7.4)
2.332531
Log P
2.3856
Molar Refractivity
43.9436
Polarizability
19.717554
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation