(E)-3-(1,3-benzodioxol-5-yl)-2-(cyclopropanecarbonyl)prop-2-enenitrile
Formula:C14H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-(cyclopropanecarbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-(cyclopropanecarbonyl)prop-2-enenitrile |
| MolecularFormula | C14H11NO3 |
| Smiles | N#C/C(/C(C1CC1)=O)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C14H11NO3/c15-7-11(14(16)10-2-3-10)5-9-1-4-12-13(6-9)18-8-17-12/h1,4-6,10H,2-3,8H2 |
| InChIK | QTTSZUQOIIZANT-UHFFFAOYSA-N |
| TotalMolweight | 241.245 |
| Molweight | 241.245 |
| MonoisotopicMass | 241.073894 |
| CLogP | 2.4331 |
| CLogS | -3.945 |
| H Acceptors | 4 |
| TotalSurfaceArea | 184.21 |
| Relative PSA | 0.25297 |
| PolarSurfaceArea | 59.32 |
| Druglikeness | -2.8815 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| StereoCon |
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