(Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine
Formula:C18H21N3OCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine is a drug-like molecule.
| MolName | (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine |
| MolecularFormula | C18H21N3OCl |
| Smiles | Clc1c(C[NH+](CC2)CCN2/N=C\C=C\c2ccco2)cccc1 |
| InChI | InChI=1S/C18H20ClN3O/c19-18-8-2-1-5-16(18)15-21-10-12-22(13-11-21)20-9-3-6-17-7-4-14-23-17/h1-9,14H,10-13,15H2/p+1 |
| InChIK | KVKNNWCEKLSEQH-UHFFFAOYSA-O |
| TotalMolweight | 330.838 |
| Molweight | 330.838 |
| MonoisotopicMass | 330.137314 |
| CLogP | 0.7223 |
| CLogS | -3.366 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 279.33 |
| Relative PSA | 0.1674 |
| PolarSurfaceArea | 33.18 |
| Druglikeness | 3.4949 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine | 2 - (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine
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