3-[(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C24H15NO5Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C24H15NO5Br2 |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1Br)N(C1=O)c2cc(C(O)=O)ccc2)/C1=O |
| InChI | InChI=1S/C24H15Br2NO5/c25-16-8-4-13(5-9-16)20-19(21(28)14-6-10-17(26)11-7-14)22(29)23(30)27(20)18-3-1-2-15(12-18)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m1/s1 |
| InChIK | XBZFFYMTISFXMQ-HXUWFJFHSA-N |
| TotalMolweight | 557.193 |
| Molweight | 557.193 |
| MonoisotopicMass | 554.931696 |
| CLogP | 4.3698 |
| CLogS | -5.674 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 328.21 |
| Relative PSA | 0.20984 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -2.5733 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| 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 | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 3-[(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 3-[(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
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