Molecule

ID:11544

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂S
Molecular Mass
264.30358
Exact Mass
264.06809664
Charge
0
InChI
InChI=1S/C11H12N4O2S/c1-15-10(7-2-4-8(12)5-3-7)13-14-11(15)18-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
InChIKey
WAXMXWSTXGKATB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(n1C)c1ccc(cc1)N
Isomeric Smiles
n1nc(n(c1c1ccc(cc1)N)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.129951
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8263659
LogD (pH = 7.4)
-2.4239552
Log P
0.27741635
Molar Refractivity
82.3921
Polarizability
26.720875
Polar Surface Area
94.03
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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