In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
June 20th, 2008 | 27 | No |
Popular Name: (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (4aS,8aR)-4-(3,4-dimethoxyphenyl…
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) | 4.53 | 10.15 | -15.32 | 0 | 5 | 0 | 51 | 364.445 | 4 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
PUBCHEM_PATENT_ID | EP0971901A1; US6103718 | IBM Patent Data |
Popular Name: (4aS)-8-methoxy-2-(p-tolyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (4aS)-8-methoxy-2-(p-tolyl)-4,4a…
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) | 4.36 | 9.67 | -12 | 0 | 4 | 0 | 42 | 320.392 | 2 | ↓ |
Popular Name: (4aR)-8-methoxy-2-(p-tolyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (4aR)-8-methoxy-2-(p-tolyl)-4,4a…
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) | 4.36 | 9.67 | -11.99 | 0 | 4 | 0 | 42 | 320.392 | 2 | ↓ |
Popular Name: (4aS)-9-[3-(dimethylamino)propoxy]-2-(p-tolyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (4aS)-9-[3-(dimethylamino)propox…
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) | 4.66 | 12.71 | -47.53 | 1 | 5 | 1 | 46 | 392.523 | 6 | ↓ |
Hi High (pH 8-9.5) | 4.66 | 10.23 | -14.33 | 0 | 5 | 0 | 45 | 391.515 | 6 | ↓ |