2-[(E)-2-nitroethenyl]-5-(4-nitrophenyl)furan
Formula:C12H8N2O5
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-nitroethenyl]-5-(4-nitrophenyl)furan is a drug-like molecule.
| MolName | 2-[(E)-2-nitroethenyl]-5-(4-nitrophenyl)furan |
| MolecularFormula | C12H8N2O5 |
| Smiles | [O-][N+](/C=C/c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C12H8N2O5/c15-13(16)8-7-11-5-6-12(19-11)9-1-3-10(4-2-9)14(17)18/h1-8H |
| InChIK | PSYPYSPEJVXBQZ-UHFFFAOYSA-N |
| TotalMolweight | 260.205 |
| Molweight | 260.205 |
| MonoisotopicMass | 260.043323 |
| CLogP | 0.7871 |
| CLogS | -4.546 |
| H Acceptors | 7 |
| TotalSurfaceArea | 196.55 |
| Relative PSA | 0.38133 |
| PolarSurfaceArea | 104.78 |
| Druglikeness | -4.6931 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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