4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-2-one
Formula:C20H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-2-one |
| MolecularFormula | C20H14N4O5 |
| Smiles | [O-][N+](c1cccc(/C=C/C(C=C(/C=C/c2cccc([N+]([O-])=O)c2)N2)=NC2=O)c1)=O |
| InChI | InChI=1S/C20H14N4O5/c25-20-21-16(9-7-14-3-1-5-18(11-14)23(26)27)13-17(22-20)10-8-15-4-2-6-19(12-15)24(28)29/h1-13H,(H,21,22,25) |
| InChIK | XTYHSOQXCVWJLM-UHFFFAOYSA-N |
| TotalMolweight | 390.354 |
| Molweight | 390.354 |
| MonoisotopicMass | 390.096421 |
| CLogP | 2.2127 |
| CLogS | -6.019 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 296.75 |
| Relative PSA | 0.32637 |
| PolarSurfaceArea | 133.1 |
| Druglikeness | -3.3615 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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