Compound: Caffeine
SMILES: Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Molecular weight: 194.19399999999996
Number of H-bond donors: 0
Number of rings: 2
Number of rotatable bonds: 0
Polar surface area: 61.82
Minimum degree: 1
ESOL predicted log solubility (mol/L): -1.4980000000000002
Measured log solubility (mol/L): -0.8759999999999999