Molecule

ID:16023

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₂S₃
Molecular Mass
242.33774
Exact Mass
241.95299243
Charge
0
InChI
InChI=1S/C9H6O2S3/c10-6-2-1-5(3-7(6)11)8-4-13-9(12)14-8/h1-4,10-11H
InChIKey
MJXRUHBFTLWBNR-UHFFFAOYSA-N
Canonic Smiles
S=c1scc(s1)c1ccc(c(c1)O)O
Isomeric Smiles
c1(sc(=S)sc1)c1cc(c(cc1)O)O
Calculated Properties
JChem
Acid pKa
9.035057
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1189833
LogD (pH = 7.4)
3.109229
Log P
3.1191092
Molar Refractivity
67.0608
Polarizability
25.792519
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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