2-[2-[(E)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethanol
Formula:C17H15N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-[(E)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethanol is a drug-like molecule.
| MolName | 2-[2-[(E)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethanol |
| MolecularFormula | C17H15N3O3 |
| Smiles | [O-][N+](c1cnc(/C=C/c2cccc3ccccc23)n1CCO)=O |
| InChI | InChI=1S/C17H15N3O3/c21-11-10-19-16(18-12-17(19)20(22)23)9-8-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,12,21H,10-11H2 |
| InChIK | VRIHFDUVNCUWMM-UHFFFAOYSA-N |
| TotalMolweight | 309.324 |
| Molweight | 309.324 |
| MonoisotopicMass | 309.111342 |
| CLogP | 2.0026 |
| CLogS | -3.603 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 239.62 |
| Relative PSA | 0.25607 |
| PolarSurfaceArea | 83.87 |
| Druglikeness | -0.6506 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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