Molecule

ID:122437

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₅S
Molecular Mass
300.33084
Exact Mass
300.07799262
Charge
0
InChI
InChI=1S/C12H16N2O5S/c1-9(15)14-10-4-6-11(7-5-10)20(18,19)13-8-2-3-12(16)17/h4-7,13H,2-3,8H2,1H3,(H,14,15)(H,16,17)
InChIKey
OUVNEDIUOZRZKP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNS(=O)(=O)c1ccc(cc1)NC(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)C)cc1)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3809555
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.061461
LogD (pH = 7.4)
-3.363908
Log P
0.044320267
Molar Refractivity
73.5146
Polarizability
28.493578
Polar Surface Area
112.57
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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