2-[(3Z)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
Formula:C19H13NO5BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(3Z)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(3Z)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid |
| MolecularFormula | C19H13NO5BrCl |
| Smiles | OC(CN(C(/C(/C1=O)=C(\c(cc2)ccc2Cl)/O)c(cc2)ccc2Br)C1=O)=O |
| InChI | InChI=1S/C19H13BrClNO5/c20-12-5-1-10(2-6-12)16-15(17(25)11-3-7-13(21)8-4-11)18(26)19(27)22(16)9-14(23)24/h1-8,16,25H,9H2,(H,23,24)/t16-/m1/s1 |
| InChIK | FNDWRWPOPCBZJT-MRXNPFEDSA-N |
| TotalMolweight | 450.671 |
| Molweight | 450.671 |
| MonoisotopicMass | 448.966562 |
| CLogP | 2.4003 |
| CLogS | -3.493 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 279 |
| Relative PSA | 0.24685 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -7.0192 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[(3Z)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid | 2 - 2-[(3Z)-2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
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