(E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H17N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H17N2O3Br |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c(cc1)ccc1Br)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17BrN2O3/c24-18-10-8-16(9-11-18)20-19(21(27)17-6-2-1-3-7-17)22(28)23(29)26(20)14-15-5-4-12-25-13-15/h1-13,20,27H,14H2/t20-/m1/s1 |
| InChIK | PCEBJUBIXOFVSH-HXUWFJFHSA-N |
| TotalMolweight | 449.303 |
| Molweight | 449.303 |
| MonoisotopicMass | 448.042254 |
| CLogP | -0.9723 |
| CLogS | -3.51 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 288.21 |
| Relative PSA | 0.15235 |
| PolarSurfaceArea | 74.58 |
| Druglikeness | -1.4259 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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]-phenylmethanolate | 2 - (E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
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