2-[(E)-2-(4-benzoylphenyl)ethenyl]-4-nitrophenolate
Formula:C21H14NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(4-benzoylphenyl)ethenyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(E)-2-(4-benzoylphenyl)ethenyl]-4-nitrophenolate |
| MolecularFormula | C21H14NO4 |
| Smiles | [O-]c(cc1)c(/C=C/c(cc2)ccc2C(c2ccccc2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C21H15NO4/c23-20-13-12-19(22(25)26)14-18(20)11-8-15-6-9-17(10-7-15)21(24)16-4-2-1-3-5-16/h1-14,23H/p-1 |
| InChIK | ZFUSGRWHEKOHDG-UHFFFAOYSA-M |
| TotalMolweight | 344.345 |
| Molweight | 344.345 |
| MonoisotopicMass | 344.092284 |
| CLogP | 2.1513 |
| CLogS | -6.016 |
| H Acceptors | 5 |
| TotalSurfaceArea | 268.23 |
| Relative PSA | 0.21526 |
| PolarSurfaceArea | 85.95 |
| Druglikeness | -5.9306 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(4-benzoylphenyl)ethenyl]-4-nitrophenolate | 2 - 2-[(E)-2-(4-benzoylphenyl)ethenyl]-4-nitrophenolate
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