2-[(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
Formula:C19H14NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid |
| MolecularFormula | C19H14NO5Br |
| Smiles | OC(CN(C(/C(/C1=O)=C(\c(cc2)ccc2Br)/O)c2ccccc2)C1=O)=O |
| InChI | InChI=1S/C19H14BrNO5/c20-13-8-6-12(7-9-13)17(24)15-16(11-4-2-1-3-5-11)21(10-14(22)23)19(26)18(15)25/h1-9,16,24H,10H2,(H,22,23)/t16-/m1/s1 |
| InChIK | FZRWLLOKXIWSTE-MRXNPFEDSA-N |
| TotalMolweight | 416.226 |
| Molweight | 416.226 |
| MonoisotopicMass | 415.005535 |
| CLogP | 1.7943 |
| CLogS | -2.757 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 263.58 |
| Relative PSA | 0.26129 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -7.067 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 |
Click to Load Molecule:
1 - 2-[(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid | 2 - 2-[(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off