(E)-(4-bromophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C24H24N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is not a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C24H24N3O6Br |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c1cc([N+]([O-])=O)ccc1)N(CCC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H24BrN3O6/c25-18-7-5-16(6-8-18)22(29)20-21(17-3-1-4-19(15-17)28(32)33)27(24(31)23(20)30)10-2-9-26-11-13-34-14-12-26/h1,3-8,15,21,29H,2,9-14H2/t21-/m1/s1 |
| InChIK | LQUDBKJDSNAXGQ-OAQYLSRUSA-N |
| TotalMolweight | 530.374 |
| Molweight | 530.374 |
| MonoisotopicMass | 529.084848 |
| CLogP | -1.005 |
| CLogS | -3.202 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 367.73 |
| Relative PSA | 0.27716 |
| PolarSurfaceArea | 119.93 |
| Druglikeness | -8.0058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-bromophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
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