(E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
Formula:C23H23N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H23N2O4Br |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c1ccccc1)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H23BrN2O4/c24-18-8-6-17(7-9-18)21(27)19-20(16-4-2-1-3-5-16)26(23(29)22(19)28)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2/t20-/m1/s1 |
| InChIK | BEIWLGXGSFZUAU-HXUWFJFHSA-N |
| TotalMolweight | 471.35 |
| Molweight | 471.35 |
| MonoisotopicMass | 470.084119 |
| CLogP | -1.8526 |
| CLogS | -2.472 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 330.3 |
| Relative PSA | 0.21647 |
| PolarSurfaceArea | 74.11 |
| Druglikeness | -3.3877 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off