(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione
Formula:C17H10O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione |
| MolecularFormula | C17H10O4BrCl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1Br)OC1=O)/C1=O |
| InChI | InChI=1S/C17H10BrClO4/c18-11-5-1-10(2-6-11)16-13(15(21)17(22)23-16)14(20)9-3-7-12(19)8-4-9/h1-8,16,20H/t16-/m1/s1 |
| InChIK | ZJNGITPWVSGOSK-MRXNPFEDSA-N |
| TotalMolweight | 393.619 |
| Molweight | 393.619 |
| MonoisotopicMass | 391.945098 |
| CLogP | 3.1609 |
| CLogS | -4.216 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 240.84 |
| Relative PSA | 0.2042 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -9.9051 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
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1 - (4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione | 2 - (4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione
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