Molecule

ID:11086

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄S
Molecular Mass
279.31162
Exact Mass
279.0565289
Charge
0
InChI
InChI=1S/C13H13NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,15,16)
InChIKey
ZARBMGXIZPSUAL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNS(=O)(=O)c1ccc2c(c1)cccc2
Isomeric Smiles
S(=O)(=O)(c1cc2c(cc1)cccc2)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.646678
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.3428928
LogD (pH = 7.4)
-1.8195567
Log P
1.5074254
Molar Refractivity
70.3468
Polarizability
29.14447
Polar Surface Area
83.47
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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