Molecule

ID:87672

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₂S
Molecular Mass
154.18634
Exact Mass
154.00885043
Charge
0
InChI
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChIKey
NBOMNTLFRHMDEZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1S
Isomeric Smiles
OC(=O)c1c(cccc1)S
Calculated Properties
JChem
LogD (pH = 7.4)
-2.63
LogD (pH = 5.5)
-0.49
Log P
1.72
Rotatable Bonds
1
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.34
Polar Surface Area
37.30
Polarizability
14.89
Molar Refractivity
41.32
LOG S
-2.13
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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