(E)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonyl)prop-2-enenitrile
Formula:C15H9NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C15H9NO4 |
| Smiles | N#C/C(/C(c1ccco1)=O)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C15H9NO4/c16-8-11(15(17)13-2-1-5-18-13)6-10-3-4-12-14(7-10)20-9-19-12/h1-7H,9H2 |
| InChIK | AANRTUIWWLVXQK-UHFFFAOYSA-N |
| TotalMolweight | 267.239 |
| Molweight | 267.239 |
| MonoisotopicMass | 267.053159 |
| CLogP | 2.4559 |
| CLogS | -4.505 |
| H Acceptors | 5 |
| TotalSurfaceArea | 207.14 |
| Relative PSA | 0.29309 |
| PolarSurfaceArea | 72.46 |
| Druglikeness | -3.7752 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| StereoCon |
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