| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 10th, 2010 | 14 | Yes |
Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-N1-ethyl-N1-methyl-propane-1,2-diamine (1R,2R)-1-(5-bromo-2-thienyl)-N1…
| 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) | 2.34 | 3.75 | -36.82 | 3 | 2 | 1 | 31 | 278.239 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.34 | 3.04 | -1.75 | 2 | 2 | 0 | 29 | 277.231 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.34 | 5.73 | -113.7 | 4 | 2 | 2 | 32 | 279.247 | 4 | ↓ |
Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1R,2R)-1-(5-bromo-2-thienyl)-1-…
| 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) | 2.87 | 5 | -38.14 | 3 | 2 | 1 | 31 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 6.63 | -33.31 | 3 | 2 | 1 | 30 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 4.59 | -1.12 | 2 | 2 | 0 | 29 | 303.269 | 3 | ↓ |
Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1R,2S)-1-(5-bromo-2-thienyl)-1-…
| 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) | 2.87 | 4.94 | -44.57 | 3 | 2 | 1 | 31 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 6.34 | -32.79 | 3 | 2 | 1 | 30 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 4.57 | -1.05 | 2 | 2 | 0 | 29 | 303.269 | 3 | ↓ |
Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1S,2R)-1-(5-bromo-2-thienyl)-1-…
| 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) | 2.87 | 4.3 | -45.24 | 3 | 2 | 1 | 31 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 6.38 | -32.77 | 3 | 2 | 1 | 30 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 4.61 | -1.47 | 2 | 2 | 0 | 29 | 303.269 | 3 | ↓ |
Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1S,2S)-1-(5-bromo-2-thienyl)-1-…
| 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) | 2.87 | 4.37 | -43 | 3 | 2 | 1 | 31 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 6.6 | -33.1 | 3 | 2 | 1 | 30 | 304.277 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.87 | 4.08 | -1.97 | 2 | 2 | 0 | 29 | 303.269 | 3 | ↓ |
