(E)-3-(1,3-benzodioxol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
Formula:C15H14N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C15H14N2O3 |
| Smiles | N#C/C(/C(N1CCCC1)=O)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C15H14N2O3/c16-9-12(15(18)17-5-1-2-6-17)7-11-3-4-13-14(8-11)20-10-19-13/h3-4,7-8H,1-2,5-6,10H2 |
| InChIK | VHHGCMSSZYQUEN-UHFFFAOYSA-N |
| TotalMolweight | 270.287 |
| Molweight | 270.287 |
| MonoisotopicMass | 270.100443 |
| CLogP | 2.4485 |
| CLogS | -3.298 |
| H Acceptors | 5 |
| TotalSurfaceArea | 209.53 |
| Relative PSA | 0.23935 |
| PolarSurfaceArea | 62.56 |
| Druglikeness | 0.16759 |
| 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 | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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