(3Z,5E)-2-amino-6-(furan-2-yl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
Formula:C13H8N4O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z,5E)-2-amino-6-(furan-2-yl)hexa-1,3,5-triene-1,1,3-tricarbonitrile is a drug-like molecule.
| MolName | (3Z,5E)-2-amino-6-(furan-2-yl)hexa-1,3,5-triene-1,1,3-tricarbonitrile |
| MolecularFormula | C13H8N4O |
| Smiles | NC(/C(/C#N)=C/C=C/c1ccco1)=C(C#N)C#N |
| InChI | InChI=1S/C13H8N4O/c14-7-10(13(17)11(8-15)9-16)3-1-4-12-5-2-6-18-12/h1-6H,17H2 |
| InChIK | OZLQEDSPICVKML-UHFFFAOYSA-N |
| TotalMolweight | 236.234 |
| Molweight | 236.234 |
| MonoisotopicMass | 236.069811 |
| CLogP | 1.6372 |
| CLogS | -3.529 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 210.73 |
| Relative PSA | 0.33246 |
| PolarSurfaceArea | 110.53 |
| Druglikeness | -8.9032 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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