Molecule

ID:26323

General Information
Structure
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3
InChIKey
JNLHLSOENLVUIJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(c(c1C)C(=O)OC)N
Isomeric Smiles
c1(c(sc(c1C)C(=O)OC)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.975453
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3935726
LogD (pH = 7.4)
2.3935726
Log P
2.3935726
Molar Refractivity
55.9
Polarizability
20.913074
Polar Surface Area
78.62
Rotatable Bonds
4
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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