(E)-(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
Formula:C23H15N2O3Cl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H15N2O3Cl3 |
| Smiles | [O-]/C(/c(cc1)ccc1Cl)=C(\C(c(ccc(Cl)c1)c1Cl)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H15Cl3N2O3/c24-15-5-3-14(4-6-15)21(29)19-20(17-8-7-16(25)10-18(17)26)28(23(31)22(19)30)12-13-2-1-9-27-11-13/h1-11,20,29H,12H2/t20-/m1/s1 |
| InChIK | QNDZYNSYEJQHJY-HXUWFJFHSA-N |
| TotalMolweight | 473.742 |
| Molweight | 473.742 |
| MonoisotopicMass | 472.014824 |
| CLogP | 0.1205 |
| CLogS | -4.884 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 315.84 |
| Relative PSA | 0.13903 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | 0.40363 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
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