| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 28th, 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) | -0.48 | 4.41 | -54.33 | 5 | 11 | 0 | 172 | 527.574 | 4 | ↓ |
| Hi High (pH 8-9.5) | -0.48 | 1.91 | -71.41 | 4 | 11 | -1 | 171 | 526.566 | 4 | ↓ |
| Hi High (pH 8-9.5) | -0.48 | 2.92 | -135.95 | 3 | 11 | -2 | 173 | 525.558 | 4 | ↓ |
| Hi High (pH 8-9.5) | -0.48 | 5.46 | -101.8 | 3 | 11 | 0 | 177 | 525.558 | 4 | ↓ |
| Hi High (pH 8-9.5) | -0.48 | 4.46 | -52.19 | 4 | 11 | 0 | 175 | 526.566 | 4 | ↓ |
| Mid Mid (pH 6-8) | -0.48 | 3.34 | -75.24 | 5 | 11 | 0 | 172 | 527.574 | 4 | ↓ |
| Mid Mid (pH 6-8) | -0.48 | 5.92 | -117.29 | 6 | 11 | 0 | 173 | 528.582 | 4 | ↓ |
| Mid Mid (pH 6-8) | -0.48 | 7.1 | -66.37 | 5 | 11 | 0 | 176 | 527.574 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.55 | 5.19 | -83.81 | 6 | 11 | 0 | 179 | 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 |
