1-(2,4-dinitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
Formula:C19H20N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(2,4-dinitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine is a drug-like molecule.
| MolName | 1-(2,4-dinitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine |
| MolecularFormula | C19H20N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N1CCN(C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C19H20N4O4/c24-22(25)17-8-9-18(19(15-17)23(26)27)21-13-11-20(12-14-21)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2 |
| InChIK | PJLJWPVITFLMJV-UHFFFAOYSA-N |
| TotalMolweight | 368.392 |
| Molweight | 368.392 |
| MonoisotopicMass | 368.148456 |
| CLogP | 0.8476 |
| CLogS | -3.981 |
| H Acceptors | 8 |
| TotalSurfaceArea | 282.76 |
| Relative PSA | 0.24027 |
| PolarSurfaceArea | 98.12 |
| Druglikeness | 0.83853 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-(2,4-dinitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine | 2 - 1-(2,4-dinitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
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