Molecule

ID:28577

General Information
Structure
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
VFHSGKOERMMKJP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)N(S(=O)(=O)C)C
Isomeric Smiles
S(=O)(=O)(N(c1ccc(C(=O)O)cc1)C)C
Calculated Properties
JChem
Acid pKa
4.4858303
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8253254
LogD (pH = 7.4)
-2.59276
Log P
0.22764397
Molar Refractivity
54.8941
Polarizability
21.733648
Polar Surface Area
74.68
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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