Molecule

ID:5522

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃O₄PS
Molecular Mass
260.246581
Exact Mass
260.02721653
Charge
0
InChI
InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+
InChIKey
GHNIEXOPSISMGX-XVNBXDOJSA-N
Canonic Smiles
Oc1ccccc1SCC/C=C/P(=O)(O)O
Isomeric Smiles
P(=O)(O)(O)/C=C/CCSc1c(O)cccc1
Calculated Properties
JChem
Acid pKa
3.6225474
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.2599762
LogD (pH = 7.4)
-0.8360913
Log P
1.485938
Molar Refractivity
66.1239
Polarizability
25.328669
Polar Surface Area
77.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.24
LOG S
-2.26
Solubility (Water)
1.44e+00 g/l
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
References
Bioactivity
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