2-[(Z)-2-anthracen-9-ylethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
Formula:C20H13N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-2-anthracen-9-ylethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 2-[(Z)-2-anthracen-9-ylethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one |
| MolecularFormula | C20H13N3O4 |
| Smiles | [O-][N+](C(C(NC(/C=C\c1c(cccc2)c2cc2ccccc12)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C20H13N3O4/c24-19-18(23(26)27)20(25)22-17(21-19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-11H,(H2,21,22,24,25) |
| InChIK | CDEKZUZNZLTVND-UHFFFAOYSA-N |
| TotalMolweight | 359.34 |
| Molweight | 359.34 |
| MonoisotopicMass | 359.090607 |
| CLogP | 2.3083 |
| CLogS | -7.23 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 260.58 |
| Relative PSA | 0.3052 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -2.5595 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polar activated DB |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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