Molecule

ID:12784

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₂S
Molecular Mass
288.32498
Exact Mass
288.06809664
Charge
0
InChI
InChI=1S/C13H12N4O2S/c1-6-3-7(2)10-8(4-6)11-12(14-10)15-13(17-16-11)20-5-9(18)19/h3-4H,5H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKey
ZSTRBSZLCAUYEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc2c(n1)[nH]c1c2cc(cc1C)C
Isomeric Smiles
c12c3c([nH]c1nc(nn2)SCC(=O)O)c(cc(c3)C)C
Calculated Properties
JChem
Acid pKa
3.7894754
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5570411
LogD (pH = 7.4)
-0.8966877
Log P
1.9537098
Molar Refractivity
78.5999
Polarizability
30.51386
Polar Surface Area
91.76
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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