Molecule

ID:44686

General Information
Structure
Molecular Formula
C₇H₆O₂S
Molecular Mass
154.18634
Exact Mass
154.00885043
Charge
0
InChI
InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
InChIKey
RSFDFESMVAIVKO-UHFFFAOYSA-N
Canonic Smiles
Sc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(S)ccc1)O
Calculated Properties
JChem
Acid pKa
3.95053
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.100331254
LogD (pH = 7.4)
-2.318139
Log P
1.7240359
Molar Refractivity
41.324
Polarizability
15.699784
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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