Molecule

ID:51187

General Information
Structure
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-2-15(13,14)10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
InChIKey
KIQMGWWNNOSBIJ-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)Nc1ccccc1C(=O)O
Isomeric Smiles
S(=O)(=O)(Nc1c(C(=O)O)cccc1)CC
Calculated Properties
JChem
Acid pKa
3.5449853
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4349766
LogD (pH = 7.4)
-2.8378317
Log P
0.5129651
Molar Refractivity
54.8698
Polarizability
21.736435
Polar Surface Area
83.47
Rotatable Bonds
3
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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