Molecule

ID:77041

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₂S
Molecular Mass
280.34604
Exact Mass
280.09939677
Charge
0
InChI
InChI=1S/C12H16N4O2S/c17-10(18)6-9-7-19-12-14-13-11(16(12)15-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,17,18)
InChIKey
FJLBUUXNDDTHSF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=Nn2c(SC1)nnc2C1CCCCC1
Isomeric Smiles
S1CC(=Nn2c1nnc2C1CCCCC1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.092373
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.99629486
LogD (pH = 7.4)
-1.2755872
Log P
-0.9954182
Molar Refractivity
75.0993
Polarizability
27.524942
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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