3-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]chromen-2-one
Formula:C18H10O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]chromen-2-one is a drug-like molecule.
| MolName | 3-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]chromen-2-one |
| MolecularFormula | C18H10O3Cl2 |
| Smiles | O=C(/C=C/c(c(Cl)ccc1)c1Cl)C1=Cc(cccc2)c2OC1=O |
| InChI | InChI=1S/C18H10Cl2O3/c19-14-5-3-6-15(20)12(14)8-9-16(21)13-10-11-4-1-2-7-17(11)23-18(13)22/h1-10H |
| InChIK | HANNQBUXRUJESU-UHFFFAOYSA-N |
| TotalMolweight | 345.18 |
| Molweight | 345.18 |
| MonoisotopicMass | 344.000699 |
| CLogP | 4.324 |
| CLogS | -5.428 |
| H Acceptors | 3 |
| TotalSurfaceArea | 247.07 |
| Relative PSA | 0.14603 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -1.1529 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| StereoCon |
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