(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
Formula:C20H22N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C20H22N3O3 |
| Smiles | [O-][N+](c1c(/C=C/C(N2CC[NH+](Cc3ccccc3)CC2)=O)cccc1)=O |
| InChI | InChI=1S/C20H21N3O3/c24-20(11-10-18-8-4-5-9-19(18)23(25)26)22-14-12-21(13-15-22)16-17-6-2-1-3-7-17/h1-11H,12-16H2/p+1 |
| InChIK | BXKHMHZEBAUFHU-UHFFFAOYSA-O |
| TotalMolweight | 352.413 |
| Molweight | 352.413 |
| MonoisotopicMass | 352.166117 |
| CLogP | 1.4741 |
| CLogS | -2.981 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 290.88 |
| Relative PSA | 0.22208 |
| PolarSurfaceArea | 70.57 |
| Druglikeness | -3.1121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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