1-[(E)-2-(4-fluoro-2-nitrophenyl)ethenyl]pyrrolidine
Formula:C12H13N2O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-2-(4-fluoro-2-nitrophenyl)ethenyl]pyrrolidine is a drug-like molecule.
| MolName | 1-[(E)-2-(4-fluoro-2-nitrophenyl)ethenyl]pyrrolidine |
| MolecularFormula | C12H13N2O2F |
| Smiles | [O-][N+](c1c(/C=C/N2CCCC2)ccc(F)c1)=O |
| InChI | InChI=1S/C12H13FN2O2/c13-11-4-3-10(12(9-11)15(16)17)5-8-14-6-1-2-7-14/h3-5,8-9H,1-2,6-7H2 |
| InChIK | RXOWSHZUOGYDAH-UHFFFAOYSA-N |
| TotalMolweight | 236.245 |
| Molweight | 236.245 |
| MonoisotopicMass | 236.096106 |
| CLogP | 0.6388 |
| CLogS | -3.289 |
| H Acceptors | 4 |
| TotalSurfaceArea | 181.62 |
| Relative PSA | 0.18704 |
| PolarSurfaceArea | 49.06 |
| Druglikeness | -4.5603 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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