Molecule

ID:115881

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂S
Molecular Mass
250.277
Exact Mass
250.05244658
Charge
0
InChI
InChI=1S/C10H10N4O2S/c1-5-3-6(2)12-9(11-5)14-10-13-7(4-17-10)8(15)16/h3-4H,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKey
PNPONPXYCYGCAL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(Nc2nc(cc(n2)C)C)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.040889
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.21068205
LogD (pH = 7.4)
-1.9316767
Log P
1.3719242
Molar Refractivity
61.9034
Polarizability
23.057194
Polar Surface Area
88.0
Rotatable Bonds
3
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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