2-[(E)-2-(furan-2-yl)ethenyl]-6-nitro-1H-benzimidazole
Formula:C13H9N3O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(furan-2-yl)ethenyl]-6-nitro-1H-benzimidazole is a drug-like molecule.
| MolName | 2-[(E)-2-(furan-2-yl)ethenyl]-6-nitro-1H-benzimidazole |
| MolecularFormula | C13H9N3O3 |
| Smiles | [O-][N+](c(cc1)cc2c1nc(/C=C/c1ccco1)[nH]2)=O |
| InChI | InChI=1S/C13H9N3O3/c17-16(18)9-3-5-11-12(8-9)15-13(14-11)6-4-10-2-1-7-19-10/h1-8H,(H,14,15) |
| InChIK | LPHIZIKKEMHSNT-UHFFFAOYSA-N |
| TotalMolweight | 255.232 |
| Molweight | 255.232 |
| MonoisotopicMass | 255.064392 |
| CLogP | 1.4524 |
| CLogS | -3.389 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 195.81 |
| Relative PSA | 0.35488 |
| PolarSurfaceArea | 87.64 |
| Druglikeness | -4.8027 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(furan-2-yl)ethenyl]-6-nitro-1H-benzimidazole | 2 - 2-[(E)-2-(furan-2-yl)ethenyl]-6-nitro-1H-benzimidazole
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