Molecule

ID:24833

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂S
Molecular Mass
250.277
Exact Mass
250.05244658
Charge
0
InChI
InChI=1S/C10H10N4O2S/c15-9(16)6-7-17-10-11-12-13-14(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKey
OQHPRPRMWXDVOV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nnnn1c1ccccc1
Isomeric Smiles
n1(c(nnn1)SCCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7499785
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.18383543
LogD (pH = 7.4)
-1.3502872
Log P
1.9343554
Molar Refractivity
66.0583
Polarizability
24.80762
Polar Surface Area
80.9
Rotatable Bonds
5
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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