(2Z)-1-(4-aminophenyl)-2-[(3-nitrophenyl)methylidene]-3-(4-phenylphenyl)propane-1,3-dione
Formula:C28H20N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-1-(4-aminophenyl)-2-[(3-nitrophenyl)methylidene]-3-(4-phenylphenyl)propane-1,3-dione is a drug-like molecule.
| MolName | (2Z)-1-(4-aminophenyl)-2-[(3-nitrophenyl)methylidene]-3-(4-phenylphenyl)propane-1,3-dione |
| MolecularFormula | C28H20N2O4 |
| Smiles | Nc(cc1)ccc1C(/C(/C(c(cc1)ccc1-c1ccccc1)=O)=C\c1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C28H20N2O4/c29-24-15-13-23(14-16-24)28(32)26(18-19-5-4-8-25(17-19)30(33)34)27(31)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-18H,29H2 |
| InChIK | ABQFHLASRNQIKH-UHFFFAOYSA-N |
| TotalMolweight | 448.477 |
| Molweight | 448.477 |
| MonoisotopicMass | 448.142308 |
| CLogP | 4.5241 |
| CLogS | -7.902 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 344.94 |
| Relative PSA | 0.20807 |
| PolarSurfaceArea | 105.98 |
| Druglikeness | -4.3224 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2Z)-1-(4-aminophenyl)-2-[(3-nitrophenyl)methylidene]-3-(4-phenylphenyl)propane-1,3-dione | 2 - (2Z)-1-(4-aminophenyl)-2-[(3-nitrophenyl)methylidene]-3-(4-phenylphenyl)propane-1,3-dione
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