Molecule

ID:13039

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-17(12,15)16/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKey
BDUXZYWBMNHIMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)N1CCCCS1(=O)=O
Isomeric Smiles
c1(cccc(c1)C(=O)O)N1CCCCS1(=O)=O
Calculated Properties
JChem
Acid pKa
3.9615602
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.76078975
LogD (pH = 7.4)
-2.3950708
Log P
0.78563064
Molar Refractivity
62.5589
Polarizability
24.674591
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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