(E)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
Formula:C19H18N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C19H18N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1N(CC1)CCN1C(/C=C/c1cccc([N+]([O-])=O)c1)=O)=O |
| InChI | InChI=1S/C19H18N4O5/c24-19(9-4-15-2-1-3-18(14-15)23(27)28)21-12-10-20(11-13-21)16-5-7-17(8-6-16)22(25)26/h1-9,14H,10-13H2 |
| InChIK | PJXAOBRRLJQCFR-UHFFFAOYSA-N |
| TotalMolweight | 382.375 |
| Molweight | 382.375 |
| MonoisotopicMass | 382.127721 |
| CLogP | 1.4245 |
| CLogS | -3.963 |
| H Acceptors | 9 |
| TotalSurfaceArea | 286.75 |
| Relative PSA | 0.28241 |
| PolarSurfaceArea | 115.19 |
| Druglikeness | 0.35903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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