Molecule

ID:28137

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂S
Molecular Mass
250.277
Exact Mass
250.05244658
Charge
0
InChI
InChI=1S/C10H10N4O2S/c1-7(9(15)16)17-10-11-12-13-14(10)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKey
WYTWOGDSGKCFOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nnnn1c1ccccc1)C
Isomeric Smiles
c1(n(nnn1)c1ccccc1)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.6147048
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.17737918
LogD (pH = 7.4)
-1.2793009
Log P
2.058551
Molar Refractivity
65.9512
Polarizability
24.809961
Polar Surface Area
80.9
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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