Molecule

ID:11430

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-17(12,15)16/h3-6H,1-2,7-8H2,(H,13,14)
InChIKey
OVJPSCBTLLBKAU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)N1CCCCS1(=O)=O
Isomeric Smiles
S1(=O)(=O)N(c2ccc(C(=O)O)cc2)CCCC1
Calculated Properties
JChem
Acid pKa
4.4805236
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2721636
LogD (pH = 7.4)
-2.039033
Log P
0.78563064
Molar Refractivity
62.5589
Polarizability
24.674143
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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