(Z)-1-(2-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine
Formula:C21H27N6O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(2-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(2-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine |
| MolecularFormula | C21H27N6O4S |
| Smiles | [O-][N+](c1c(/C=N\N(CC2)CCN2c(cc[nH+]c2)c2S(N2CCCCC2)(=O)=O)cccc1)=O |
| InChI | InChI=1S/C21H26N6O4S/c28-27(29)19-7-3-2-6-18(19)16-23-25-14-12-24(13-15-25)20-8-9-22-17-21(20)32(30,31)26-10-4-1-5-11-26/h2-3,6-9,16-17H,1,4-5,10-15H2/p+1 |
| InChIK | XNJSBQPYHQJUAC-UHFFFAOYSA-O |
| TotalMolweight | 459.549 |
| Molweight | 459.549 |
| MonoisotopicMass | 459.181449 |
| CLogP | -0.5974 |
| CLogS | -2.938 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 325.56 |
| Relative PSA | 0.24929 |
| PolarSurfaceArea | 124.56 |
| Druglikeness | -2.8705 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-1-(2-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine | 2 - (Z)-1-(2-nitrophenyl)-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine
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