(3E)-3-[(4-bromophenyl)methylidene]oxolan-2-one
Formula:C11H9O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[(4-bromophenyl)methylidene]oxolan-2-one is a drug-like molecule.
| MolName | (3E)-3-[(4-bromophenyl)methylidene]oxolan-2-one |
| MolecularFormula | C11H9O2Br |
| Smiles | O=C1OCC/C1=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C11H9BrO2/c12-10-3-1-8(2-4-10)7-9-5-6-14-11(9)13/h1-4,7H,5-6H2 |
| InChIK | WAVKZVCNKGJFTP-UHFFFAOYSA-N |
| TotalMolweight | 253.094 |
| Molweight | 253.094 |
| MonoisotopicMass | 251.978591 |
| CLogP | 2.4522 |
| CLogS | -3.201 |
| H Acceptors | 2 |
| TotalSurfaceArea | 158.37 |
| Relative PSA | 0.14548 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -1.4857 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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