Solubility Prediction in Methanol
Model Description
The solubility values are predicted using a model derived from a linear regression analysis of the Open Notebook Science solubility data. The model predicts the solubility of compounds in methanol, see our other models. Benzoic acid example.
Enter Solute Data Solute Properties - CDK values - Contribution
| Name | ||
| SMILES | O=C(NC1CCCCC1)C(Cc2ccc(C)cc2)N(c4ccccc4C(=O)c3ccccc3)C(=O)C(Cc5ccccc5)N=N#N | |
| CDK | Value | Contribution |
| VCClogs | -5.38 | -1.28 |
| VCCalogp | 5 | 1.47 |
| nAtomP | 17 | -0.96 |
| nHBDon | 1 | -0.14 |
| nHBAcc | 8 | -1.11 |
| ATSm3 | 71.62 | -5.12 |
| ATSc2 | -0.2 | 0.37 |
| ATSp4 | 6276.16 | 5.72 |
| SC - 3 | 2.37 | 2.79 |
| VC - 3 | 1.18 | -1.5 |
| SP - 7 | 5.24 | -3.9 |
| LogS | = | -2.448 |
Predicted Solubility Value
0.004 M
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