(E)-N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C15H20N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C15H20N3O4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(NCC[NH+]2CCOCC2)=O)cc1)=O |
| InChI | InChI=1S/C15H19N3O4/c19-15(16-7-8-17-9-11-22-12-10-17)6-3-13-1-4-14(5-2-13)18(20)21/h1-6H,7-12H2,(H,16,19)/p+1 |
| InChIK | LTASYXQLEPMGKY-UHFFFAOYSA-O |
| TotalMolweight | 306.341 |
| Molweight | 306.341 |
| MonoisotopicMass | 306.145382 |
| CLogP | -0.6201 |
| CLogS | -1.941 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 256.04 |
| Relative PSA | 0.32225 |
| PolarSurfaceArea | 88.59 |
| Druglikeness | -6.7359 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
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