Molecule

ID:115374

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₄S
Molecular Mass
284.29168
Exact Mass
284.05792588
Charge
0
InChI
InChI=1S/C10H12N4O4S/c1-13-7-6(8(16)14(2)10(13)17)11-9(12-7)19-4-5(15)18-3/h4H2,1-3H3,(H,11,12)
InChIKey
IPKBUECCHPXQEE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
Isomeric Smiles
c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)SCC(=O)OC
Calculated Properties
JChem
Acid pKa
6.083332
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.23135914
LogD (pH = 7.4)
-0.93236804
Log P
-0.14431104
Molar Refractivity
68.168
Polarizability
25.560112
Polar Surface Area
95.6
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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