2-(4-fluoro-3-nitrophenyl)-3H-isoindol-2-ium-1-amine
Formula:C14H11N3O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-fluoro-3-nitrophenyl)-3H-isoindol-2-ium-1-amine is a drug-like molecule.
| MolName | 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-2-ium-1-amine |
| MolecularFormula | C14H11N3O2F |
| Smiles | NC(c1c(C2)cccc1)=[N+]2c(cc1)cc([N+]([O-])=O)c1F |
| InChI | InChI=1S/C14H10FN3O2/c15-12-6-5-10(7-13(12)18(19)20)17-8-9-3-1-2-4-11(9)14(17)16/h1-7,16H,8H2/p+1 |
| InChIK | NGVUVWZCLSNJSG-UHFFFAOYSA-O |
| TotalMolweight | 272.258 |
| Molweight | 272.258 |
| MonoisotopicMass | 272.08353 |
| CLogP | 0.6171 |
| CLogS | -4.173 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 184.83 |
| Relative PSA | 0.21907 |
| PolarSurfaceArea | 74.85 |
| Druglikeness | -8.3615 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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