Molecule

ID:10974

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c15-11-3-1-9(2-4-11)7-12(13(16)17)14-10-5-6-20(18,19)8-10/h1-4,10,12,14-15H,5-8H2,(H,16,17)
InChIKey
NRTCSAGSLQALNJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc(cc1)O)NC1CCS(=O)(=O)C1
Isomeric Smiles
C1C(CS(=O)(=O)C1)NC(Cc1ccc(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2371217
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.4844456
LogD (pH = 7.4)
-2.4976737
Log P
-2.4843714
Molar Refractivity
72.4228
Polarizability
29.387207
Polar Surface Area
103.7
Rotatable Bonds
5
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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