3-hydroxy-2-[(E)-4-(3-nitrophenyl)but-3-enoyl]inden-1-one
Formula:C19H13NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-hydroxy-2-[(E)-4-(3-nitrophenyl)but-3-enoyl]inden-1-one is a drug-like molecule.
| MolName | 3-hydroxy-2-[(E)-4-(3-nitrophenyl)but-3-enoyl]inden-1-one |
| MolecularFormula | C19H13NO5 |
| Smiles | [O-][N+](c1cc(/C=C/CC(C(C(c2c3cccc2)=O)=C3O)=O)ccc1)=O |
| InChI | InChI=1S/C19H13NO5/c21-16(10-4-6-12-5-3-7-13(11-12)20(24)25)17-18(22)14-8-1-2-9-15(14)19(17)23/h1-9,11,22H,10H2 |
| InChIK | RIKXVIDLRVMHNQ-UHFFFAOYSA-N |
| TotalMolweight | 335.314 |
| Molweight | 335.314 |
| MonoisotopicMass | 335.079374 |
| CLogP | 2.525 |
| CLogS | -4.603 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 248.22 |
| Relative PSA | 0.2804 |
| PolarSurfaceArea | 100.19 |
| Druglikeness | -5.5654 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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