Molecule

ID:77045

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₂S
Molecular Mass
280.34604
Exact Mass
280.09939677
Charge
0
InChI
InChI=1S/C12H16N4O2S/c1-7-9(11(17)18)19-12-14-13-10(16(12)15-7)8-5-3-2-4-6-8/h8-9H,2-6H2,1H3,(H,17,18)
InChIKey
VNYWNNTUGNIVAX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Sc2nnc(n2N=C1C)C1CCCCC1
Isomeric Smiles
S1C(C(=O)O)C(=Nn2c1nnc2C1CCCCC1)C
Calculated Properties
JChem
Acid pKa
2.8356895
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.90857184
LogD (pH = 7.4)
-1.1890254
Log P
-0.9062838
Molar Refractivity
74.7353
Polarizability
27.527107
Polar Surface Area
80.37
Rotatable Bonds
2
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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