Molecule
ID:123660
General Information
Molecular Formula
C₉H₁₀N₄O₄S
Molecular Mass
270.2651
Exact Mass
270.04227582
Charge
0
InChI
InChI=1S/C9H10N4O4S/c1-13-7-6(8(16)12-9(13)17)10-4(11-7)2-18-3-5(14)15/h2-3H2,1H3,(H,10,11)(H,14,15)(H,12,16,17)
InChIKey
ZMBOBBNMMWPIEU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
Isomeric Smiles
c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3951006
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.189279
LogD (pH = 7.4)
-4.8251343
Log P
-1.0897089
Molar Refractivity
63.1909
Polarizability
23.515438
Polar Surface Area
115.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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