Molecule

ID:91953

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-7-8(10(12)13)6-9(16-7)17(14,15)11-4-2-3-5-11/h6H,2-5H2,1H3,(H,12,13)
InChIKey
QOGZFCGDYUTGTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(oc1C)S(=O)(=O)N1CCCC1
Isomeric Smiles
o1c(cc(c1C)C(=O)O)S(=O)(=O)N1CCCC1
Calculated Properties
JChem
Acid pKa
4.0896153
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.90454984
LogD (pH = 7.4)
-2.586331
Log P
0.5191069
Molar Refractivity
59.7229
Polarizability
23.41978
Polar Surface Area
87.82
Rotatable Bonds
2
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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