[(Z)-1,3-benzodioxol-5-ylmethylideneamino] (E)-3-phenylprop-2-enoate
Formula:C17H13NO4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(Z)-1,3-benzodioxol-5-ylmethylideneamino] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [(Z)-1,3-benzodioxol-5-ylmethylideneamino] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C17H13NO4 |
| Smiles | O=C(/C=C/c1ccccc1)O/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H13NO4/c19-17(9-7-13-4-2-1-3-5-13)22-18-11-14-6-8-15-16(10-14)21-12-20-15/h1-11H,12H2 |
| InChIK | RGSXGYCQUGMOIM-UHFFFAOYSA-N |
| TotalMolweight | 295.293 |
| Molweight | 295.293 |
| MonoisotopicMass | 295.084459 |
| CLogP | 4.3587 |
| CLogS | -4.852 |
| H Acceptors | 5 |
| TotalSurfaceArea | 232.29 |
| Relative PSA | 0.23484 |
| PolarSurfaceArea | 57.12 |
| Druglikeness | -4.0934 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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