1-[(3-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium
Formula:C20H25N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(3-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium is a drug-like molecule.
| MolName | 1-[(3-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium |
| MolecularFormula | C20H25N3O2 |
| Smiles | [O-][N+](c1cc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1)=O |
| InChI | InChI=1S/C20H23N3O2/c24-23(25)20-10-4-8-19(16-20)17-22-14-12-21(13-15-22)11-5-9-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/p+2 |
| InChIK | QOXVOJOFKGEISY-UHFFFAOYSA-P |
| TotalMolweight | 339.438 |
| Molweight | 339.438 |
| MonoisotopicMass | 339.194677 |
| CLogP | 1.0288 |
| CLogS | -2.999 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 300.93 |
| Relative PSA | 0.21799 |
| PolarSurfaceArea | 54.7 |
| Druglikeness | -6.9544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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