Molecule

ID:10985

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)
InChIKey
JUSWZYFYLXTMLJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1C(CCC1)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.0740128
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2723064
LogD (pH = 7.4)
-2.3427525
Log P
1.1223658
Molar Refractivity
61.3802
Polarizability
24.67275
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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