(E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H22N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is not a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H22N3O6Br |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1[N+]([O-])=O)N(CC[NH+]1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H22BrN3O6/c24-17-5-1-16(2-6-17)21(28)19-20(15-3-7-18(8-4-15)27(31)32)26(23(30)22(19)29)10-9-25-11-13-33-14-12-25/h1-8,20,28H,9-14H2/t20-/m1/s1 |
| InChIK | HHVBMGHIUFLRFO-HXUWFJFHSA-N |
| TotalMolweight | 516.347 |
| Molweight | 516.347 |
| MonoisotopicMass | 515.069198 |
| CLogP | -1.4594 |
| CLogS | -2.932 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 353.97 |
| Relative PSA | 0.28793 |
| PolarSurfaceArea | 119.93 |
| Druglikeness | -8.2077 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
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