Chemical Name - Methyl isonicotinate
Mol Weight - 137.138
Smiles - COC(c1ccncc1)=O
Mol Weight - 137.138
Smiles - COC(c1ccncc1)=O
| Property Value | |
| Mol Name | Methyl isonicotinate |
| Molweight | 137.138 |
| Monoisotopic Mass | 137.047679 |
| Clogp | 0.5717 |
| Clogs | -0.962 |
| H Acceptors | 3 |
| Total Surface Area | 112.03 |
| Relative Psa | 0.30358 |
| Polar Surface Area | 39.19 |
| Druglikeness | -3.6823 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.7 |
| Molecular Flexibility | 0.41648 |
| Molecular Complexity | 0.55452 |
| Fragments | 1 |
| Non H Atoms | 10 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 2 |
| Symmetric Atoms | 2 |
| Aromatic Nitrogens | 1 |
| Smiles | COC(c1ccncc1)=O |
| InChIKey | InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3 |
| InChI | OLXYLDUSSBULGU-UHFFFAOYSA-N |
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1 - Methyl isonicotinate
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