N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-3-piperidin-1-ium-1-ylpropanamide
Formula:C16H21N4O4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-3-piperidin-1-ium-1-ylpropanamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-3-piperidin-1-ium-1-ylpropanamide |
| MolecularFormula | C16H21N4O4F2 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CC[NH+]2CCCCC2)=O)c1OC(F)F)=O |
| InChI | InChI=1S/C16H20F2N4O4/c17-16(18)26-14-5-4-13(22(24)25)10-12(14)11-19-20-15(23)6-9-21-7-2-1-3-8-21/h4-5,10-11,16H,1-3,6-9H2,(H,20,23)/p+1 |
| InChIK | SYXONRCZNNBBQI-UHFFFAOYSA-O |
| TotalMolweight | 371.363 |
| Molweight | 371.363 |
| MonoisotopicMass | 371.153087 |
| CLogP | 1.0916 |
| CLogS | -3.982 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 293.26 |
| Relative PSA | 0.3206 |
| PolarSurfaceArea | 100.95 |
| Druglikeness | -6.5826 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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