Molecule

ID:76906

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₄S
Molecular Mass
186.18514
Exact Mass
185.99867967
Charge
0
InChI
InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKey
GCOOGCQWQFRJEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cscc1)C(=O)O
Isomeric Smiles
s1ccc(c1)C(C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.497413
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7876251
LogD (pH = 7.4)
-3.1226633
Log P
1.126115
Molar Refractivity
40.7631
Polarizability
15.750971
Polar Surface Area
74.6
Rotatable Bonds
3
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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