Molecule

ID:111350

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
VDKFCCZUCXYILI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0547774
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6180505
LogD (pH = 7.4)
-2.6737375
Log P
0.79435736
Molar Refractivity
54.2384
Polarizability
21.660175
Polar Surface Area
83.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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