(E)-2-benzoyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enenitrile
Formula:C20H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C20H17N3O4 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc(cc1)[N+]([O-])=O)c1N1CCOCC1 |
| InChI | InChI=1S/C20H17N3O4/c21-14-17(20(24)15-4-2-1-3-5-15)12-16-13-18(23(25)26)6-7-19(16)22-8-10-27-11-9-22/h1-7,12-13H,8-11H2 |
| InChIK | XGFMZKHYCFWHBR-UHFFFAOYSA-N |
| TotalMolweight | 363.372 |
| Molweight | 363.372 |
| MonoisotopicMass | 363.121907 |
| CLogP | 1.9032 |
| CLogS | -4.675 |
| H Acceptors | 7 |
| TotalSurfaceArea | 282.7 |
| Relative PSA | 0.24963 |
| PolarSurfaceArea | 99.15 |
| Druglikeness | -7.0805 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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