Molecule

ID:85198

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₂S
Molecular Mass
154.18634
Exact Mass
154.00885043
Charge
0
InChI
InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
InChIKey
LMJXSOYPAOSIPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S
Isomeric Smiles
O=C(c1ccc(cc1)S)O
Calculated Properties
JChem
Acid pKa
4.117214
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.26376447
LogD (pH = 7.4)
-2.1741097
Log P
1.7240359
Molar Refractivity
41.324
Polarizability
15.70063
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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