| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 9th, 2004 | 9 | Yes |
Popular Name: Tropolone Tropolone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 533-75-5 , [533-75-5]
2-Hydroxy-2,4,6-cycloheptatrien-1-one
2-Hydroxy-2,4,6-cycloheptatrienone
2-hydroxycyclohepta-2,4,6-trien-1-one
2-Hydroxycyclohepta-2,4,6-trienone
| 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) | 0.59 | 2.97 | -55.32 | 0 | 2 | -1 | 40 | 121.115 | 0 | ↓ |
| Mid Mid (pH 6-8) | 0.59 | 2.96 | -8.86 | 1 | 2 | 0 | 37 | 122.123 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 115 (p=12 torr) | Acros Organics |
| Boiling_Point | 115?/12mm | Alfa-Aesar |
| Boiling_Point | 115°/12mm | Alfa-Aesar |
| Mp [°C] | 50 - 54 | Acros Organics |
| Melting_Point | 50-55? | Alfa-Aesar |
| Melting_Point | 50-55° | Alfa-Aesar |
| MP | 53 | TCI |
| MP | 53 - 55 | Enamine Building Blocks |
| MP | 53...55 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO-3-F | Tyrosinase (cluster #3 Of 8), Fungal | Fungi | 400 | 1.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO_AGABI | O42713 | Tyrosinase, Agabi | 400 | 1.00 | Binding ≤ 1μM |
| TYRO_AGABI | O42713 | Tyrosinase, Agabi | 400 | 1.00 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.