- InChI
- InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
- InChI Key
- OPXLLQIJSORQAM-UHFFFAOYSA-N
- Formula
- C16H13N3O3
- SMILES
-
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3
)cc2[nH]1 - Molecular Weight1
- 295.30
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8075 | Relay (... Calculated Property | |
| ΔfG° | 102.69 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -238.32 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 146.10 | kJ/mol | Relay (... Calculated Property |
| IE | 8.23 | eV | Relay (... Calculated Property |
| log10WS | [-3.88; -3.55] |
|
|
| log10WS | -3.55 | Aq. Sol... | |
| log10WS | -3.88 | Estimat... | |
| logPoct/wat | 2.490 | Crippen Calculated Property | |
| McVol | 212.570 | ml/mol | McGowan Calculated Property |
| Pc | 3784.11 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 682.97 | K | Relay (... Calculated Property |
| Tc | 1072.69 | K | Relay (... Calculated Property |
| Tfus | 561.65 | K | Aq. Sol... |
| Vc | 0.781 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Mebendazole.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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