Molecule

ID:10563

General Information
Structure
MolImage
Molecular Formula
C₇H₉BO₂S
Molecular Mass
168.02116
Exact Mass
168.04163093
Charge
0
InChI
InChI=1S/C7H9BO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
InChIKey
TYVPOLHSKGEXIH-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc(c1)B(O)O
Isomeric Smiles
c1cc(cc(c1)B(O)O)SC
Calculated Properties
JChem
Acid pKa
8.691487
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2948222
LogD (pH = 7.4)
2.2735667
Log P
2.2951
Molar Refractivity
43.3624
Polarizability
18.415524
Polar Surface Area
40.46
Rotatable Bonds
2
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