Molecule

ID:115900

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₃S
Molecular Mass
264.26052
Exact Mass
264.03171114
Charge
0
InChI
InChI=1S/C10H8N4O3S/c15-7(16)4-6-5-18-10(13-6)14-9(17)8-11-2-1-3-12-8/h1-3,5H,4H2,(H,15,16)(H,13,14,17)
InChIKey
GKUNTEPVIJNSBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)c1ncccn1
Isomeric Smiles
c1(NC(=O)c2ncccn2)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.1091864
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.2611936
LogD (pH = 7.4)
-2.6154788
Log P
1.1085476
Molar Refractivity
63.534
Polarizability
23.355858
Polar Surface Area
105.07
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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