2-[5-nitro-2-[(E)-2-phenylethenyl]imidazol-1-yl]ethanol
Formula:C13H13N3O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[5-nitro-2-[(E)-2-phenylethenyl]imidazol-1-yl]ethanol is a drug-like molecule.
| MolName | 2-[5-nitro-2-[(E)-2-phenylethenyl]imidazol-1-yl]ethanol |
| MolecularFormula | C13H13N3O3 |
| Smiles | [O-][N+](c1cnc(/C=C/c2ccccc2)n1CCO)=O |
| InChI | InChI=1S/C13H13N3O3/c17-9-8-15-12(14-10-13(15)16(18)19)7-6-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2 |
| InChIK | VPOIHQRBTSQBLC-UHFFFAOYSA-N |
| TotalMolweight | 259.264 |
| Molweight | 259.264 |
| MonoisotopicMass | 259.095692 |
| CLogP | 0.8082 |
| CLogS | -1.997 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 205.02 |
| Relative PSA | 0.29929 |
| PolarSurfaceArea | 83.87 |
| Druglikeness | -0.6506 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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