Molecule

ID:5783

General Information
Structure
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
InChIKey
JUEONDBIBADVGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1(ccc(cc1)CCC(=O)O)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
3.4286182
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3985969
LogD (pH = 7.4)
-2.7344847
Log P
0.66159356
Molar Refractivity
54.1245
Polarizability
21.729914
Polar Surface Area
97.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.61
LOG S
-1.97
Solubility (Water)
2.46e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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