(E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate
Formula:C23H16N2O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate is a drug-like molecule.
| MolName | (E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate |
| MolecularFormula | C23H16N2O3BrCl |
| Smiles | [O-]/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1Br)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H16BrClN2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)13-14-2-1-11-26-12-14/h1-12,20,28H,13H2/t20-/m1/s1 |
| InChIK | ZCSQZGJXOIYOEP-HXUWFJFHSA-N |
| TotalMolweight | 483.748 |
| Molweight | 483.748 |
| MonoisotopicMass | 482.003281 |
| CLogP | -0.3663 |
| CLogS | -4.246 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 303.63 |
| Relative PSA | 0.14462 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | -1.3864 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate | 2 - (E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-chlorophenyl)methanolate
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