2-[2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
Formula:C26H25N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate |
| MolecularFormula | C26H25N3O3 |
| Smiles | [O-]C(COc1c(/C=N\N(CC2)CC[NH+]2C2c(cccc3)c3-c3c2cccc3)cccc1)=O |
| InChI | InChI=1S/C26H25N3O3/c30-25(31)18-32-24-12-6-1-7-19(24)17-27-29-15-13-28(14-16-29)26-22-10-4-2-8-20(22)21-9-3-5-11-23(21)26/h1-12,17,26H,13-16,18H2,(H,30,31) |
| InChIK | RBNPBCKKOTUXGL-UHFFFAOYSA-N |
| TotalMolweight | 427.503 |
| Molweight | 427.503 |
| MonoisotopicMass | 427.189592 |
| CLogP | 1.0979 |
| CLogS | -4.709 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 341.76 |
| Relative PSA | 0.20473 |
| PolarSurfaceArea | 69.4 |
| Druglikeness | 3.7543 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate | 2 - 2-[2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate
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