(1E)-N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
Formula:C14H14N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide |
| MolecularFormula | C14H14N4O3 |
| Smiles | N#C/C(/C(N1CCCC1)=O)=N\Nc(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C14H14N4O3/c15-8-11(14(19)18-5-1-2-6-18)17-16-10-3-4-12-13(7-10)21-9-20-12/h3-4,7,16H,1-2,5-6,9H2 |
| InChIK | QTDSXPQHBGJBJH-UHFFFAOYSA-N |
| TotalMolweight | 286.29 |
| Molweight | 286.29 |
| MonoisotopicMass | 286.106591 |
| CLogP | 2.7185 |
| CLogS | -2.765 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 219.25 |
| Relative PSA | 0.3335 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | 1.5394 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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