2-[(Z)-2-(3-chlorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
Formula:C12H8N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-2-(3-chlorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 2-[(Z)-2-(3-chlorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one |
| MolecularFormula | C12H8N3O4Cl |
| Smiles | [O-][N+](C(C(NC(/C=C\c1cccc(Cl)c1)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C12H8ClN3O4/c13-8-3-1-2-7(6-8)4-5-9-14-11(17)10(16(19)20)12(18)15-9/h1-6H,(H2,14,15,17,18) |
| InChIK | RFNIDZBAUPURJR-UHFFFAOYSA-N |
| TotalMolweight | 293.666 |
| Molweight | 293.666 |
| MonoisotopicMass | 293.020334 |
| CLogP | 0.5255 |
| CLogS | -4.754 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 206.8 |
| Relative PSA | 0.38457 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -2.4881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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