Molecule

ID:74409

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃S
Molecular Mass
208.23372
Exact Mass
208.01941512
Charge
0
InChI
InChI=1S/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)
InChIKey
YXDCRSXNEOKXDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(oc1C)c1cccs1
Isomeric Smiles
s1c(ccc1)c1cc(c(o1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1237063
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9238719
LogD (pH = 7.4)
-0.76887715
Log P
2.31501
Molar Refractivity
52.8809
Polarizability
20.925419
Polar Surface Area
50.44
Rotatable Bonds
2
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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