2-chloro-3-[(E)-2-(dibenzylamino)ethenyl]naphthalene-1,4-dione
Formula:C26H20NO2Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-chloro-3-[(E)-2-(dibenzylamino)ethenyl]naphthalene-1,4-dione is a drug-like molecule.
| MolName | 2-chloro-3-[(E)-2-(dibenzylamino)ethenyl]naphthalene-1,4-dione |
| MolecularFormula | C26H20NO2Cl |
| Smiles | O=C(C(/C=C/N(Cc1ccccc1)Cc1ccccc1)=C1Cl)c(cccc2)c2C1=O |
| InChI | InChI=1S/C26H20ClNO2/c27-24-23(25(29)21-13-7-8-14-22(21)26(24)30)15-16-28(17-19-9-3-1-4-10-19)18-20-11-5-2-6-12-20/h1-16H,17-18H2 |
| InChIK | LARDAMRPWFEAQC-UHFFFAOYSA-N |
| TotalMolweight | 413.903 |
| Molweight | 413.903 |
| MonoisotopicMass | 413.118256 |
| CLogP | 4.6366 |
| CLogS | -5.92 |
| H Acceptors | 3 |
| TotalSurfaceArea | 317.44 |
| Relative PSA | 0.09334 |
| PolarSurfaceArea | 37.38 |
| Druglikeness | 2.0182 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 9 |
| BasicNitrogens | 1 |
| StereoCon |
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