(E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H21N2O4BrCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is not a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H21N2O4BrCl2 |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c(ccc(Cl)c1)c1Cl)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H21BrCl2N2O4/c24-15-3-1-14(2-4-15)21(29)19-20(17-6-5-16(25)13-18(17)26)28(23(31)22(19)30)8-7-27-9-11-32-12-10-27/h1-6,13,20,29H,7-12H2/t20-/m1/s1 |
| InChIK | QHHQLHOEFCTPHL-HXUWFJFHSA-N |
| TotalMolweight | 540.24 |
| Molweight | 540.24 |
| MonoisotopicMass | 538.006173 |
| CLogP | -0.6406 |
| CLogS | -3.944 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 361.14 |
| Relative PSA | 0.19798 |
| PolarSurfaceArea | 74.11 |
| Druglikeness | -3.3317 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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-(2,4-dichlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[2-(2,4-dichlorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
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