(E)-1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
Formula:C26H24N4O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one |
| MolecularFormula | C26H24N4O3Cl2 |
| Smiles | [O-][N+](c(ccc(N(CC1)CCN1C(/C=C/c(ccc(Cl)c1)c1Cl)=O)c1)c1NCc1ccccc1)=O |
| InChI | InChI=1S/C26H24Cl2N4O3/c27-21-8-6-20(23(28)16-21)7-11-26(33)31-14-12-30(13-15-31)22-9-10-25(32(34)35)24(17-22)29-18-19-4-2-1-3-5-19/h1-11,16-17,29H,12-15,18H2 |
| InChIK | CXKCYEOADNPKKG-UHFFFAOYSA-N |
| TotalMolweight | 511.408 |
| Molweight | 511.408 |
| MonoisotopicMass | 510.122545 |
| CLogP | 4.6232 |
| CLogS | -6.358 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 378.9 |
| Relative PSA | 0.16368 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 0.5533 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one | 2 - (E)-1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
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