(8E)-8-[(2-nitrophenyl)methylidene]-5H-[1,3]dioxolo[4,5-g]isochromen-7-one
Formula:C17H11NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(8E)-8-[(2-nitrophenyl)methylidene]-5H-[1,3]dioxolo[4,5-g]isochromen-7-one is a drug-like molecule.
| MolName | (8E)-8-[(2-nitrophenyl)methylidene]-5H-[1,3]dioxolo[4,5-g]isochromen-7-one |
| MolecularFormula | C17H11NO6 |
| Smiles | [O-][N+](c1c(/C=C(\c2c(CO3)cc4OCOc4c2)/C3=O)cccc1)=O |
| InChI | InChI=1S/C17H11NO6/c19-17-13(5-10-3-1-2-4-14(10)18(20)21)12-7-16-15(23-9-24-16)6-11(12)8-22-17/h1-7H,8-9H2 |
| InChIK | VATVKBDBXHKKID-UHFFFAOYSA-N |
| TotalMolweight | 325.275 |
| Molweight | 325.275 |
| MonoisotopicMass | 325.058639 |
| CLogP | 1.3893 |
| CLogS | -4.492 |
| H Acceptors | 7 |
| TotalSurfaceArea | 229.67 |
| Relative PSA | 0.31985 |
| PolarSurfaceArea | 90.58 |
| Druglikeness | -4.9464 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (8E)-8-[(2-nitrophenyl)methylidene]-5H-[1,3]dioxolo[4,5-g]isochromen-7-one | 2 - (8E)-8-[(2-nitrophenyl)methylidene]-5H-[1,3]dioxolo[4,5-g]isochromen-7-one
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