(E)-1-(3-nitrophenyl)-3-phenylprop-2-en-1-one
Formula:C15H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(3-nitrophenyl)-3-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(3-nitrophenyl)-3-phenylprop-2-en-1-one |
| MolecularFormula | C15H11NO3 |
| Smiles | [O-][N+](c1cc(C(/C=C/c2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C15H11NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-11H |
| InChIK | MJXRQBATDWPDNF-UHFFFAOYSA-N |
| TotalMolweight | 253.256 |
| Molweight | 253.256 |
| MonoisotopicMass | 253.073894 |
| CLogP | 2.3822 |
| CLogS | -4.3 |
| H Acceptors | 4 |
| TotalSurfaceArea | 200.94 |
| Relative PSA | 0.21628 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -5.0476 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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