4-hydroxy-2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1H-pyrimidin-6-one
Formula:C16H11N3O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-hydroxy-2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1H-pyrimidin-6-one |
| MolecularFormula | C16H11N3O4 |
| Smiles | [O-][N+](C(C(NC(/C=C/c1cccc2ccccc12)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C16H11N3O4/c20-15-14(19(22)23)16(21)18-13(17-15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H2,17,18,20,21) |
| InChIK | JPSASVOXDJPDAT-UHFFFAOYSA-N |
| TotalMolweight | 309.28 |
| Molweight | 309.28 |
| MonoisotopicMass | 309.074957 |
| CLogP | 1.1139 |
| CLogS | -5.624 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 225.98 |
| Relative PSA | 0.35193 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -2.5595 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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