3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
Formula:C17H13NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one is a drug-like molecule.
| MolName | 3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one |
| MolecularFormula | C17H13NO4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Cc2c3cccc2)OC3=O)cc1)=O |
| InChI | InChI=1S/C17H13NO4/c19-17-16-4-2-1-3-13(16)11-15(22-17)10-7-12-5-8-14(9-6-12)18(20)21/h1-10,15H,11H2/t15-/m1/s1 |
| InChIK | TVJIWJQSYXWXMR-OAHLLOKOSA-N |
| TotalMolweight | 295.293 |
| Molweight | 295.293 |
| MonoisotopicMass | 295.084459 |
| CLogP | 2.6154 |
| CLogS | -4.484 |
| H Acceptors | 5 |
| TotalSurfaceArea | 223.7 |
| Relative PSA | 0.23898 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -5.4467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one | 2 - 3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
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