| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 14th, 2014 | 27 | Yes |
Popular Name: Caffeinecitrate Caffeinecitrate
Find On: PubMed — Wikipedia — Google
CAS Number: 93390-81-9
| 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) | -2.13 | 7.82 | -249.98 | 1 | 13 | -3 | 202 | 381.277 | 7 | ↓ |
| Lo Low (pH 4.5-6) | -2.13 | 6.05 | -146.86 | 2 | 13 | -2 | 200 | 382.285 | 7 | ↓ |
| Lo Low (pH 4.5-6) | -2.13 | 3.97 | -71.51 | 3 | 13 | -1 | 197 | 383.293 | 7 | ↓ |
| Lo Low (pH 4.5-6) | -2.13 | 5.95 | -143.88 | 2 | 13 | -2 | 200 | 382.285 | 7 | ↓ |
No pre-computed analogs available. Try a structural similarity search.