Molecule

ID:39588

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₅S
Molecular Mass
252.24322
Exact Mass
252.00924436
Charge
0
InChI
InChI=1S/C11H8O5S/c1-15-11(14)9-6(4-5-17-9)7-2-3-8(16-7)10(12)13/h2-5H,1H3,(H,12,13)
InChIKey
YENXSQRGGUCQBA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1c1ccc(o1)C(=O)O
Isomeric Smiles
c1(c2oc(cc2)C(=O)O)c(C(=O)OC)scc1
Calculated Properties
JChem
Acid pKa
3.127254
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.17065792
LogD (pH = 7.4)
-1.2827272
Log P
2.1746602
Molar Refractivity
59.634
Polarizability
23.685707
Polar Surface Area
76.74
Rotatable Bonds
4
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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