(Z)-2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)but-2-enedinitrile
Formula:C12H8N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)but-2-enedinitrile is a drug-like molecule.
| MolName | (Z)-2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)but-2-enedinitrile |
| MolecularFormula | C12H8N4O2 |
| Smiles | N/C(/C#N)=C(/C#N)\N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C12H8N4O2/c13-4-9(15)10(5-14)16-6-8-1-2-11-12(3-8)18-7-17-11/h1-3,6H,7,15H2 |
| InChIK | ZYSQXVMPLJKAOJ-UHFFFAOYSA-N |
| TotalMolweight | 240.222 |
| Molweight | 240.222 |
| MonoisotopicMass | 240.064726 |
| CLogP | 1.5803 |
| CLogS | -4.06 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 193.14 |
| Relative PSA | 0.38262 |
| PolarSurfaceArea | 104.42 |
| Druglikeness | -5.5892 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (Z)-2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)but-2-enedinitrile | 2 - (Z)-2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)but-2-enedinitrile
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