Molecule

ID:42104

General Information
Structure
MolImage
Molecular Formula
C₈H₄O₃S
Molecular Mass
180.18056
Exact Mass
179.98811499
Charge
0
InChI
InChI=1S/C8H4O3S/c9-7-4-5(8(10)11-7)6-2-1-3-12-6/h1-4H
InChIKey
XTAOCEZUVWHKEH-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)C(=C1)c1cccs1
Isomeric Smiles
C1(=CC(=O)OC1=O)c1sccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1408935
LogD (pH = 7.4)
2.1408935
Log P
2.1408935
Molar Refractivity
42.7436
Polarizability
16.380651
Polar Surface Area
43.37
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
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References
Bioactivity
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