(E)-1-(4-anilinophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
Formula:C21H16N2O3
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
(E)-1-(4-anilinophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-anilinophenyl)-3-(4-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C21H16N2O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(c(cc2)ccc2Nc2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C21H16N2O3/c24-21(15-8-16-6-13-20(14-7-16)23(25)26)17-9-11-19(12-10-17)22-18-4-2-1-3-5-18/h1-15,22H |
| InChIK | UBKUARZVZVGCKF-UHFFFAOYSA-N |
| TotalMolweight | 344.369 |
| Molweight | 344.369 |
| MonoisotopicMass | 344.116093 |
| CLogP | 3.9126 |
| CLogS | -5.878 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 272.16 |
| Relative PSA | 0.20179 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -4.3235 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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