Molecule

ID:74506

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S₂
Molecular Mass
225.28738
Exact Mass
224.99182047
Charge
0
InChI
InChI=1S/C9H7NO2S2/c1-5-10-6(4-13-5)7-2-3-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
AEDWMWQOFJYAGN-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(n1)c1ccc(s1)C(=O)O
Isomeric Smiles
n1c(scc1c1ccc(s1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3590405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19421053
LogD (pH = 7.4)
-1.0657551
Log P
2.1171062
Molar Refractivity
54.4015
Polarizability
21.874203
Polar Surface Area
50.19
Rotatable Bonds
2
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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