Molecule

ID:77046

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₂S
Molecular Mass
288.32498
Exact Mass
288.06809664
Charge
0
InChI
InChI=1S/C13H12N4O2S/c1-8-11(12(18)19)20-13-15-14-10(17(13)16-8)7-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,18,19)
InChIKey
ZYOHXAJALNJWGS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Sc2nnc(n2N=C1C)Cc1ccccc1
Isomeric Smiles
S1C(C(=O)O)C(=Nn2c1nnc2Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
2.6858158
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1937332
LogD (pH = 7.4)
-1.4858688
Log P
-1.1906757
Molar Refractivity
78.255
Polarizability
28.60758
Polar Surface Area
80.37
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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