4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile
Formula:C13H8N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile |
| MolecularFormula | C13H8N4O4 |
| Smiles | N#Cc1ccc(/C=C\C(NC2=O)=NC(O)=C2[N+]([O-])=O)cc1 |
| InChI | InChI=1S/C13H8N4O4/c14-7-9-3-1-8(2-4-9)5-6-10-15-12(18)11(17(20)21)13(19)16-10/h1-6H,(H2,15,16,18,19) |
| InChIK | RLFLBMBTRSGZJM-UHFFFAOYSA-N |
| TotalMolweight | 284.231 |
| Molweight | 284.231 |
| MonoisotopicMass | 284.054556 |
| CLogP | -0.2449 |
| CLogS | -4.791 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 213.09 |
| Relative PSA | 0.43686 |
| PolarSurfaceArea | 131.3 |
| Druglikeness | -6.8395 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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