(3E)-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one
Formula:C18H12NO2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(3E)-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one is a drug-like molecule.
| MolName | (3E)-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one |
| MolecularFormula | C18H12NO2Br |
| Smiles | C#CCOc(cc1)c(/C=C(\c(cccc2)c2N2)/C2=O)cc1Br |
| InChI | InChI=1S/C18H12BrNO2/c1-2-9-22-17-8-7-13(19)10-12(17)11-15-14-5-3-4-6-16(14)20-18(15)21/h1,3-8,10-11H,9H2,(H,20,21) |
| InChIK | DABFZTFWRZGFBL-UHFFFAOYSA-N |
| TotalMolweight | 354.202 |
| Molweight | 354.202 |
| MonoisotopicMass | 353.00514 |
| CLogP | 2.9481 |
| CLogS | -4.845 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 239.64 |
| Relative PSA | 0.14397 |
| PolarSurfaceArea | 38.33 |
| Druglikeness | 0.68647 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| StereoCon |
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