(E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
Formula:C22H19N5O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide |
| MolecularFormula | C22H19N5O8 |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(cc1)cc([N+]([O-])=O)c1N1CCOCC1 |
| InChI | InChI=1S/C22H19N5O8/c23-13-15(9-14-1-2-17(19(10-14)27(31)32)25-3-5-33-6-4-25)22(28)24-16-11-20-21(35-8-7-34-20)12-18(16)26(29)30/h1-2,9-12H,3-8H2,(H,24,28) |
| InChIK | LLFYYHRDZDQJEN-UHFFFAOYSA-N |
| TotalMolweight | 481.42 |
| Molweight | 481.42 |
| MonoisotopicMass | 481.123365 |
| CLogP | 0.7929 |
| CLogS | -4.975 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 351.85 |
| Relative PSA | 0.37644 |
| PolarSurfaceArea | 175.46 |
| Druglikeness | -12.583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide | 2 - (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
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