3-[(Z)-1-cyano-2-(2-morpholin-4-yl-5-nitrophenyl)ethenyl]benzonitrile
Formula:C20H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[(Z)-1-cyano-2-(2-morpholin-4-yl-5-nitrophenyl)ethenyl]benzonitrile is a drug-like molecule.
| MolName | 3-[(Z)-1-cyano-2-(2-morpholin-4-yl-5-nitrophenyl)ethenyl]benzonitrile |
| MolecularFormula | C20H16N4O3 |
| Smiles | N#C/C(/c1cc(C#N)ccc1)=C\c(cc(cc1)[N+]([O-])=O)c1N1CCOCC1 |
| InChI | InChI=1S/C20H16N4O3/c21-13-15-2-1-3-16(10-15)18(14-22)11-17-12-19(24(25)26)4-5-20(17)23-6-8-27-9-7-23/h1-5,10-12H,6-9H2 |
| InChIK | ZXSLFUXTWMSNNZ-UHFFFAOYSA-N |
| TotalMolweight | 360.372 |
| Molweight | 360.372 |
| MonoisotopicMass | 360.122241 |
| CLogP | 1.9156 |
| CLogS | -4.965 |
| H Acceptors | 7 |
| TotalSurfaceArea | 286.66 |
| Relative PSA | 0.24799 |
| PolarSurfaceArea | 105.87 |
| Druglikeness | -7.8863 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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