(Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
Formula:C20H22N4O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine is a drug-like molecule.
| MolName | (Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine |
| MolecularFormula | C20H22N4O2Cl |
| Smiles | [O-][N+](c1c(/C=C/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cccc1)=O |
| InChI | InChI=1S/C20H21ClN4O2/c21-19-9-7-17(8-10-19)16-23-12-14-24(15-13-23)22-11-3-5-18-4-1-2-6-20(18)25(26)27/h1-11H,12-16H2/p+1 |
| InChIK | MXPRUPLAMGDQFB-UHFFFAOYSA-O |
| TotalMolweight | 385.874 |
| Molweight | 385.874 |
| MonoisotopicMass | 385.143128 |
| CLogP | 1.9268 |
| CLogS | -4.144 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 313.31 |
| Relative PSA | 0.2013 |
| PolarSurfaceArea | 65.86 |
| Druglikeness | -1.084 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine | 2 - (Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
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