Molecule

ID:57800

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-10-15(12,13)8-5-3-7(4-6-8)9(11)14-2/h3-6,10H,1-2H3
InChIKey
DTVZYJFADXPZLR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)S(=O)(=O)NC
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)OC)cc1)NC
Calculated Properties
JChem
Acid pKa
9.747658
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80640787
LogD (pH = 7.4)
0.8047059
Log P
0.8064296
Molar Refractivity
55.1379
Polarizability
21.943844
Polar Surface Area
72.47
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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