3,3-dichloro-2-[(E)-2-dichlorophosphorylethenyl]isoindol-1-one
Formula:C10H6NO2Cl4P
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
3,3-dichloro-2-[(E)-2-dichlorophosphorylethenyl]isoindol-1-one is a drug-like molecule.
| MolName | 3,3-dichloro-2-[(E)-2-dichlorophosphorylethenyl]isoindol-1-one |
| MolecularFormula | C10H6NO2Cl4P |
| Smiles | O=C(c1c(C2(Cl)Cl)cccc1)N2/C=C/P(Cl)(Cl)=O |
| InChI | InChI=1S/C10H6Cl4NO2P/c11-10(12)8-4-2-1-3-7(8)9(16)15(10)5-6-18(13,14)17/h1-6H |
| InChIK | UOAMPEVNYWVWHD-UHFFFAOYSA-N |
| TotalMolweight | 344.949 |
| Molweight | 344.949 |
| MonoisotopicMass | 342.889024 |
| CLogP | 1.8105 |
| CLogS | -5.006 |
| H Acceptors | 3 |
| TotalSurfaceArea | 210.17 |
| Relative PSA | 0.15992 |
| PolarSurfaceArea | 47.19 |
| Druglikeness | -17.589 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; Cl,Br,I on N,O,P,S,Se,I; allyl/benzyl chloride |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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