Molecule
ID:77043
General Information
Molecular Formula
C₁₃H₁₂N₄O₂S
Molecular Mass
288.32498
Exact Mass
288.06809664
Charge
0
InChI
InChI=1S/C13H12N4O2S/c18-12(19)7-10-8-20-13-15-14-11(17(13)16-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,18,19)
InChIKey
DNBKZNWPMVKMML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=Nn2c(SC1)nnc2Cc1ccccc1
Isomeric Smiles
S1CC(=Nn2c1nnc2Cc1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.9425356
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2846533
LogD (pH = 7.4)
-1.5755898
Log P
-1.2826079
Molar Refractivity
78.619
Polarizability
28.605387
Polar Surface Area
80.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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