2-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
Formula:C19H13N2O7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid |
| MolecularFormula | C19H13N2O7Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/[C@H](c(cc1)ccc1Br)N(CC(O)=O)C1=O)\C1=O)=O |
| InChI | InChI=1S/C19H13BrN2O7/c20-12-5-1-10(2-6-12)16-15(18(26)19(27)21(16)9-14(23)24)17(25)11-3-7-13(8-4-11)22(28)29/h1-8,16,25H,9H2,(H,23,24)/t16-/m0/s1 |
| InChIK | QQVHECAMECXVMV-INIZCTEOSA-N |
| TotalMolweight | 461.223 |
| Molweight | 461.223 |
| MonoisotopicMass | 459.990614 |
| CLogP | 0.8727 |
| CLogS | -3.217 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 287.25 |
| Relative PSA | 0.34566 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -12.12 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid | 2 - 2-[(2S,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
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