(E)-2-(morpholine-4-carbonyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
Formula:C18H20N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(morpholine-4-carbonyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(morpholine-4-carbonyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C18H20N4O5 |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C\c(cc1)cc([N+]([O-])=O)c1N1CCOCC1 |
| InChI | InChI=1S/C18H20N4O5/c19-13-15(18(23)21-5-9-27-10-6-21)11-14-1-2-16(17(12-14)22(24)25)20-3-7-26-8-4-20/h1-2,11-12H,3-10H2 |
| InChIK | SJEYOKMYCIRMMV-UHFFFAOYSA-N |
| TotalMolweight | 372.38 |
| Molweight | 372.38 |
| MonoisotopicMass | 372.143371 |
| CLogP | 0.2625 |
| CLogS | -2.531 |
| H Acceptors | 9 |
| TotalSurfaceArea | 284.78 |
| Relative PSA | 0.29539 |
| PolarSurfaceArea | 111.62 |
| Druglikeness | -5.5719 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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