Molecule

ID:86206

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₄S
Molecular Mass
224.23312
Exact Mass
224.01432974
Charge
0
InChI
InChI=1S/C10H8O4S/c11-9(12)5-3-7-1-2-8(15-7)4-6-10(13)14/h1-6H,(H,11,12)(H,13,14)
InChIKey
FHZOVGZTZSYHJD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(s1)/C=C/C(=O)O
Isomeric Smiles
s1c(ccc1/C=C/C(=O)O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.6462533
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.57743794
LogD (pH = 7.4)
-3.8563132
Log P
2.3442476
Molar Refractivity
56.7358
Polarizability
20.82337
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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