Molecule
ID:124667
General Information
Molecular Formula
C₁₁H₁₁N₃O₃S
Molecular Mass
265.28834
Exact Mass
265.05211223
Charge
0
InChI
InChI=1S/C11H11N3O3S/c1-5-3-6(2)12-9-8(5)10(17)14-11(13-9)18-4-7(15)16/h3H,4H2,1-2H3,(H,15,16)(H,12,13,14,17)
InChIKey
YMFVMLKBIKMKAS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1[nH]c(=O)c2c(n1)nc(cc2C)C
Isomeric Smiles
n1c2c(c(=O)[nH]c1SCC(=O)O)c(cc(n2)C)C
Calculated Properties
JChem
Acid pKa
3.3564565
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8107804
LogD (pH = 7.4)
-2.1003897
Log P
1.1741441
Molar Refractivity
69.3307
Polarizability
25.01698
Polar Surface Area
91.65
Rotatable Bonds
3
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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