| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 15th, 2008 | 17 | Yes |
Popular Name: 1-Methallyl theobromine; LS-149381; NSC 74796; Theobromine, 1-(2'-methylallyl)- 1-Methallyl theobromine; LS-1493…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.25 | 7.12 | -10.62 | 0 | 6 | 0 | 62 | 234.259 | 2 | ↓ |
| Mid Mid (pH 6-8) | 1.25 | 7.61 | -45.77 | 1 | 6 | 1 | 63 | 235.267 | 2 | ↓ |
