3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dihydroindol-2-one
Formula:C17H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dihydroindol-2-one is a drug-like molecule.
| MolName | 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dihydroindol-2-one |
| MolecularFormula | C17H13NO3 |
| Smiles | O=C(C1/C=C/c(cc2)cc3c2OCO3)Nc2c1cccc2 |
| InChI | InChI=1S/C17H13NO3/c19-17-13(12-3-1-2-4-14(12)18-17)7-5-11-6-8-15-16(9-11)21-10-20-15/h1-9,13H,10H2,(H,18,19)/t13-/m0/s1 |
| InChIK | KLVFTJRPUAIEKO-ZDUSSCGKSA-N |
| TotalMolweight | 279.294 |
| Molweight | 279.294 |
| MonoisotopicMass | 279.089544 |
| CLogP | 3.3323 |
| CLogS | -4.626 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 207.99 |
| Relative PSA | 0.21395 |
| PolarSurfaceArea | 47.56 |
| Druglikeness | 2.2091 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dihydroindol-2-one | 2 - 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dihydroindol-2-one
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