2-[3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetonitrile
Formula:C14H10N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetonitrile |
| MolecularFormula | C14H10N4O5 |
| Smiles | N#CCOc1cccc(/C=C/C(NC(NC2=O)=O)=C2[N+]([O-])=O)c1 |
| InChI | InChI=1S/C14H10N4O5/c15-6-7-23-10-3-1-2-9(8-10)4-5-11-12(18(21)22)13(19)17-14(20)16-11/h1-5,8H,7H2,(H2,16,17,19,20) |
| InChIK | PJGBFRQFBJPGIS-UHFFFAOYSA-N |
| TotalMolweight | 314.256 |
| Molweight | 314.256 |
| MonoisotopicMass | 314.065121 |
| CLogP | -0.1221 |
| CLogS | -3.872 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 236.74 |
| Relative PSA | 0.43499 |
| PolarSurfaceArea | 137.04 |
| Druglikeness | -7.286 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetonitrile | 2 - 2-[3-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetonitrile
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