(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
Formula:C18H11N3O5Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide |
| MolecularFormula | C18H11N3O5Cl2 |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C18H11Cl2N3O5/c19-12-2-1-3-13(20)11(12)6-10(9-21)18(24)22-14-7-16-17(28-5-4-27-16)8-15(14)23(25)26/h1-3,6-8H,4-5H2,(H,22,24) |
| InChIK | JMYBHVHAUBLVGA-UHFFFAOYSA-N |
| TotalMolweight | 420.207 |
| Molweight | 420.207 |
| MonoisotopicMass | 419.007576 |
| CLogP | 3.2575 |
| CLogS | -5.884 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 297.18 |
| Relative PSA | 0.29773 |
| PolarSurfaceArea | 117.17 |
| Druglikeness | -13.825 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide | 2 - (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
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