Molecule

ID:28120

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O₂S
Molecular Mass
290.34086
Exact Mass
290.08374671
Charge
0
InChI
InChI=1S/C13H14N4O2S/c1-3-16-9-6-4-5-7-10(9)17-12(16)14-15-13(17)20-8(2)11(18)19/h4-8H,3H2,1-2H3,(H,18,19)
InChIKey
BHEVJCPGHPYCDR-UHFFFAOYSA-N
Canonic Smiles
CCn1c2nnc(n2c2c1cccc2)SC(C(=O)O)C
Isomeric Smiles
n12c(n(c3c2cccc3)CC)nnc1SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9686785
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.43579325
LogD (pH = 7.4)
-1.2605366
Log P
1.9778
Molar Refractivity
90.2838
Polarizability
30.3329
Polar Surface Area
72.42
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
No Data Available
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Molecule Details
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References
Bioactivity
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