[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
Formula:C21H21N2O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate |
| MolecularFormula | C21H21N2O4Cl |
| Smiles | O=C(COC(/C=C/c1cccc(Cl)c1)=O)Nc(cc1)ccc1N1CCOCC1 |
| InChI | InChI=1S/C21H21ClN2O4/c22-17-3-1-2-16(14-17)4-9-21(26)28-15-20(25)23-18-5-7-19(8-6-18)24-10-12-27-13-11-24/h1-9,14H,10-13,15H2,(H,23,25) |
| InChIK | DHMLYVUUWNWMRI-UHFFFAOYSA-N |
| TotalMolweight | 400.861 |
| Molweight | 400.861 |
| MonoisotopicMass | 400.118985 |
| CLogP | 2.9692 |
| CLogS | -4.24 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 307.5 |
| Relative PSA | 0.19867 |
| PolarSurfaceArea | 67.87 |
| Druglikeness | 1.3704 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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