(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H22N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H22N3O6Br |
| Smiles | [O-][N+](c1c(C(/C(/C2=O)=C(\c(cc3)ccc3Br)/O)N(CCN3CCOCC3)C2=O)cccc1)=O |
| InChI | InChI=1S/C23H22BrN3O6/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)27(31)32)26(23(30)22(19)29)10-9-25-11-13-33-14-12-25/h1-8,20,28H,9-14H2/t20-/m1/s1 |
| InChIK | NZGTURZHNRWRCN-HXUWFJFHSA-N |
| TotalMolweight | 516.347 |
| Molweight | 516.347 |
| MonoisotopicMass | 515.069198 |
| CLogP | 0.485 |
| CLogS | -2.932 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 338.75 |
| Relative PSA | 0.25594 |
| PolarSurfaceArea | 115.9 |
| Druglikeness | -6.058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off