(4E)-1-(2-aminoethyl)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
Formula:C19H16N2O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(2-aminoethyl)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(2-aminoethyl)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C19H16N2O3BrCl |
| Smiles | NCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cc2)ccc2Br)C1=O |
| InChI | InChI=1S/C19H16BrClN2O3/c20-13-5-1-11(2-6-13)16-15(18(25)19(26)23(16)10-9-22)17(24)12-3-7-14(21)8-4-12/h1-8,16,24H,9-10,22H2/t16-/m1/s1 |
| InChIK | QLEHGWFFVSHJQR-MRXNPFEDSA-N |
| TotalMolweight | 435.704 |
| Molweight | 435.704 |
| MonoisotopicMass | 434.003281 |
| CLogP | 2.3521 |
| CLogS | -3.587 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 277.18 |
| Relative PSA | 0.20925 |
| PolarSurfaceArea | 83.63 |
| Druglikeness | -6.4032 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| 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 | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(2-aminoethyl)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-(2-aminoethyl)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
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