[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate
Formula:C20H18N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate is a drug-like molecule.
| MolName | [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate |
| MolecularFormula | C20H18N2O6 |
| Smiles | [O-][N+](c1cc(/C=C/C(c(cc2)ccc2OC(N2CCOCC2)=O)=O)ccc1)=O |
| InChI | InChI=1S/C20H18N2O6/c23-19(9-4-15-2-1-3-17(14-15)22(25)26)16-5-7-18(8-6-16)28-20(24)21-10-12-27-13-11-21/h1-9,14H,10-13H2 |
| InChIK | QNGWBDWSZQSNMY-UHFFFAOYSA-N |
| TotalMolweight | 382.371 |
| Molweight | 382.371 |
| MonoisotopicMass | 382.116488 |
| CLogP | 2.3334 |
| CLogS | -4.484 |
| H Acceptors | 8 |
| TotalSurfaceArea | 290.53 |
| Relative PSA | 0.27553 |
| PolarSurfaceArea | 101.66 |
| Druglikeness | -6.8543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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