3-hydroxy-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]inden-1-one
Formula:C18H11NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-hydroxy-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]inden-1-one is a drug-like molecule.
| MolName | 3-hydroxy-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]inden-1-one |
| MolecularFormula | C18H11NO5 |
| Smiles | [O-][N+](c1ccc(/C=C/C(C(C(c2c3cccc2)=O)=C3O)=O)cc1)=O |
| InChI | InChI=1S/C18H11NO5/c20-15(10-7-11-5-8-12(9-6-11)19(23)24)16-17(21)13-3-1-2-4-14(13)18(16)22/h1-10,21H |
| InChIK | UVPHNTUOCJADPL-UHFFFAOYSA-N |
| TotalMolweight | 321.287 |
| Molweight | 321.287 |
| MonoisotopicMass | 321.063724 |
| CLogP | 2.0706 |
| CLogS | -4.333 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 234.46 |
| Relative PSA | 0.29685 |
| PolarSurfaceArea | 100.19 |
| Druglikeness | -3.7789 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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