3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
Formula:C20H15N2O7Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C20H15N2O7Cl |
| Smiles | [O-][N+](c1c(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCC(O)=O)C2=O)cccc1)=O |
| InChI | InChI=1S/C20H15ClN2O7/c21-12-7-5-11(6-8-12)18(26)16-17(13-3-1-2-4-14(13)23(29)30)22(10-9-15(24)25)20(28)19(16)27/h1-8,17,26H,9-10H2,(H,24,25)/t17-/m1/s1 |
| InChIK | BRMOGWKRLLNDMX-QGZVFWFLSA-N |
| TotalMolweight | 430.799 |
| Molweight | 430.799 |
| MonoisotopicMass | 430.05678 |
| CLogP | 1.2079 |
| CLogS | -3.389 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 297.8 |
| Relative PSA | 0.33341 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -4.4438 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
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