(E)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Formula:C24H24N2O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C24H24N2O4Cl2 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c(ccc(Cl)c1)c1Cl)N(CCC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H24Cl2N2O4/c25-17-7-8-18(19(26)15-17)21-20(22(29)16-5-2-1-3-6-16)23(30)24(31)28(21)10-4-9-27-11-13-32-14-12-27/h1-3,5-8,15,21,29H,4,9-14H2/t21-/m1/s1 |
| InChIK | VTOCRZIUKWZZEC-OAQYLSRUSA-N |
| TotalMolweight | 475.371 |
| Molweight | 475.371 |
| MonoisotopicMass | 474.111312 |
| CLogP | -0.9114 |
| CLogS | -3.38 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 356.27 |
| Relative PSA | 0.20069 |
| PolarSurfaceArea | 74.11 |
| Druglikeness | -1.339 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off