Molecule

ID:124336

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₄S
Molecular Mass
254.2624
Exact Mass
254.03612781
Charge
0
InChI
InChI=1S/C10H10N2O4S/c1-17(15,16)12(7-10(13)14)9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3,(H,13,14)
InChIKey
SGWJPGWKAKATMG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N(S(=O)(=O)C)CC(=O)O
Isomeric Smiles
S(=O)(=O)(N(CC(=O)O)c1ccc(C#N)cc1)C
Calculated Properties
JChem
Acid pKa
2.453873
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.0189846
LogD (pH = 7.4)
-3.6090038
Log P
-0.09585944
Molar Refractivity
59.4441
Polarizability
23.62293
Polar Surface Area
98.47
Rotatable Bonds
3
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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