2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate
Formula:C25H23N3O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate |
| MolecularFormula | C25H23N3O2 |
| Smiles | [O-]C(c1c(/C=N\N(CC2)CC[NH+]2C2c(cccc3)c3-c3c2cccc3)cccc1)=O |
| InChI | InChI=1S/C25H23N3O2/c29-25(30)19-8-2-1-7-18(19)17-26-28-15-13-27(14-16-28)24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,17,24H,13-16H2,(H,29,30) |
| InChIK | QOIYEQPBXLIFLD-UHFFFAOYSA-N |
| TotalMolweight | 397.477 |
| Molweight | 397.477 |
| MonoisotopicMass | 397.179027 |
| CLogP | 1.523 |
| CLogS | -4.929 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 318 |
| Relative PSA | 0.18858 |
| PolarSurfaceArea | 60.17 |
| Druglikeness | 3.8949 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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