(E)-3-nitro-1,4-diphenylbut-3-en-1-one
Formula:C16H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-nitro-1,4-diphenylbut-3-en-1-one is a drug-like molecule.
| MolName | (E)-3-nitro-1,4-diphenylbut-3-en-1-one |
| MolecularFormula | C16H13NO3 |
| Smiles | [O-][N+](/C(/CC(c1ccccc1)=O)=C/c1ccccc1)=O |
| InChI | InChI=1S/C16H13NO3/c18-16(14-9-5-2-6-10-14)12-15(17(19)20)11-13-7-3-1-4-8-13/h1-11H,12H2 |
| InChIK | GBTCDZWFYRZWQU-UHFFFAOYSA-N |
| TotalMolweight | 267.283 |
| Molweight | 267.283 |
| MonoisotopicMass | 267.089544 |
| CLogP | 2.9864 |
| CLogS | -4.468 |
| H Acceptors | 4 |
| TotalSurfaceArea | 212.91 |
| Relative PSA | 0.20412 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -5.2 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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