(E)-2-cyano-3-pyridin-3-ylprop-2-enoic acid
Formula:C9H6N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-pyridin-3-ylprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-2-cyano-3-pyridin-3-ylprop-2-enoic acid |
| MolecularFormula | C9H6N2O2 |
| Smiles | N#C/C(/C(O)=O)=C\c1cnccc1 |
| InChI | InChI=1S/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13) |
| InChIK | SJDCYAGLGBTHKD-UHFFFAOYSA-N |
| TotalMolweight | 174.159 |
| Molweight | 174.159 |
| MonoisotopicMass | 174.042928 |
| CLogP | 0.325 |
| CLogS | -1.476 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 142.54 |
| Relative PSA | 0.35548 |
| PolarSurfaceArea | 73.98 |
| Druglikeness | -3.9275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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