Compound: theobromine
SMILES: Cn1cnc2n(C)c(=O)[nH]c(=O)c12 
Molecular weight: 180.16699999999997
Number of H-bond donors: 1
Number of rings: 2
Number of rotatable bonds: 0
Polar surface area: 72.68
Minimum degree: 1
ESOL predicted log solubility (mol/L): -1.05
Measured log solubility (mol/L): -2.523