(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylprop-2-enenitrile
Formula:C15H9N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-pyridin-2-ylprop-2-enenitrile |
| MolecularFormula | C15H9N3O4 |
| Smiles | N#C/C(/c1ncccc1)=C\c(cc1OCOc1c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H9N3O4/c16-8-11(12-3-1-2-4-17-12)5-10-6-14-15(22-9-21-14)7-13(10)18(19)20/h1-7H,9H2 |
| InChIK | BGCSQNRYIKEBDK-UHFFFAOYSA-N |
| TotalMolweight | 295.253 |
| Molweight | 295.253 |
| MonoisotopicMass | 295.059307 |
| CLogP | 1.5755 |
| CLogS | -4.029 |
| H Acceptors | 7 |
| TotalSurfaceArea | 222.13 |
| Relative PSA | 0.33742 |
| PolarSurfaceArea | 100.96 |
| Druglikeness | -10.17 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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