(E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate
Formula:C23H22N2O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate is not a drug-like molecule.
| MolName | (E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate |
| MolecularFormula | C23H22N2O4BrCl |
| Smiles | [O-]/C(/c(cc1)ccc1Cl)=C(\C(c1cccc(Br)c1)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H22BrClN2O4/c24-17-3-1-2-16(14-17)20-19(21(28)15-4-6-18(25)7-5-15)22(29)23(30)27(20)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2/t20-/m1/s1 |
| InChIK | CQDPAIKDNOOKEA-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)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate | 2 - (E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate
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