(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C16H16N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C16H16N2O4 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C16H16N2O4/c17-8-12(16(19)18-9-13-2-1-5-20-13)6-11-3-4-14-15(7-11)22-10-21-14/h3-4,6-7,13H,1-2,5,9-10H2,(H,18,19)/t13-/m1/s1 |
| InChIK | RWGKRJFRAYTNEE-CYBMUJFWSA-N |
| TotalMolweight | 300.313 |
| Molweight | 300.313 |
| MonoisotopicMass | 300.111008 |
| CLogP | 1.6908 |
| CLogS | -3.659 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 233.19 |
| Relative PSA | 0.29186 |
| PolarSurfaceArea | 80.58 |
| Druglikeness | -2.5819 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
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