(5-nitrofuran-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C18H20N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5-nitrofuran-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | (5-nitrofuran-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C18H20N3O4 |
| Smiles | [O-][N+](c1ccc(C(N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)o1)=O |
| InChI | InChI=1S/C18H19N3O4/c22-18(16-8-9-17(25-16)21(23)24)20-13-11-19(12-14-20)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/p+1 |
| InChIK | QENGHYWPJCHZLV-UHFFFAOYSA-O |
| TotalMolweight | 342.374 |
| Molweight | 342.374 |
| MonoisotopicMass | 342.145382 |
| CLogP | 1.4462 |
| CLogS | -3.335 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 280.57 |
| Relative PSA | 0.28054 |
| PolarSurfaceArea | 83.71 |
| Druglikeness | 0.36613 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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