(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
Formula:C17H11N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide |
| MolecularFormula | C17H11N3O5 |
| Smiles | N#C/C(/C(Nc1ccccc1)=O)=C\c(cc1OCOc1c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C17H11N3O5/c18-9-12(17(21)19-13-4-2-1-3-5-13)6-11-7-15-16(25-10-24-15)8-14(11)20(22)23/h1-8H,10H2,(H,19,21) |
| InChIK | CPNJXLVOSNJDNJ-UHFFFAOYSA-N |
| TotalMolweight | 337.29 |
| Molweight | 337.29 |
| MonoisotopicMass | 337.069872 |
| CLogP | 2.1781 |
| CLogS | -4.941 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 252.58 |
| Relative PSA | 0.3503 |
| PolarSurfaceArea | 117.17 |
| Druglikeness | -6.8777 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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