| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 4th, 2009 | 38 | No |
None
| 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) | -0.18 | -0.04 | -75.72 | 5 | 11 | -1 | 174 | 526.566 | 4 | ↓ |
| Hi High (pH 8-9.5) | 0.74 | -2.1 | -135.94 | 4 | 11 | -2 | 180 | 525.558 | 4 | ↓ |
| Hi High (pH 8-9.5) | 0.55 | 0.72 | -149.66 | 4 | 11 | -2 | 177 | 525.558 | 4 | ↓ |
| Hi High (pH 8-9.5) | 0.10 | 1 | -119.88 | 4 | 11 | -2 | 177 | 525.558 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.55 | 3.36 | -119.41 | 5 | 11 | -1 | 178 | 526.566 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.10 | 0 | -64.03 | 5 | 11 | -1 | 174 | 526.566 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.10 | 4.21 | -64.84 | 7 | 11 | 1 | 176 | 528.582 | 4 | ↓ |
| Mid Mid (pH 6-8) | -0.18 | 1.45 | -80.11 | 6 | 11 | 0 | 175 | 527.574 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 0.74 | 1.78 | -63.74 | 6 | 11 | 0 | 182 | 527.574 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 0.74 | 2.35 | -86.37 | 6 | 11 | 0 | 182 | 527.574 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : R2253 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: R2253 | NIH Clinical Collection via PubChem |
No pre-computed analogs available. Try a structural similarity search.