(E)-(4-bromophenyl)-[2-(2-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H22N2O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[2-(2-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is not a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[2-(2-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H22N2O4BrCl |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c(cccc1)c1Cl)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H22BrClN2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,28H,9-14H2/t20-/m1/s1 |
| InChIK | JDHQHZYNDDVCMD-HXUWFJFHSA-N |
| TotalMolweight | 505.795 |
| Molweight | 505.795 |
| MonoisotopicMass | 504.045146 |
| CLogP | -1.2466 |
| CLogS | -3.208 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 345.72 |
| Relative PSA | 0.20681 |
| PolarSurfaceArea | 74.11 |
| Druglikeness | -3.3317 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-bromophenyl)-[2-(2-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[2-(2-chlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
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