| MolName | N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-2-(5-phenyltetrazol-2-yl)acetamide |
| MolecularFormula | C19H16N6O3 |
| Smiles | O=C(Cn1nnc(-c2ccccc2)n1)N/N=C\C=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C19H16N6O3/c26-18(12-25-23-19(22-24-25)15-6-2-1-3-7-15)21-20-10-4-5-14-8-9-16-17(11-14)28-13-27-16/h1-11H,12-13H2,(H,21,26) |
| InChIK | RFTVPHAYQQVSAK-UHFFFAOYSA-N |
| TotalMolweight | 376.375 |
| Molweight | 376.375 |
| MonoisotopicMass | 376.128389 |
| CLogP | 2.6426 |
| CLogS | -4.792 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 292.75 |
| Relative PSA | 0.32721 |
| PolarSurfaceArea | 103.52 |
| Druglikeness | 0.91453 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-2-(5-phenyltetrazol-2-yl)acetamide | 2 - N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-2-(5-phenyltetrazol-2-yl)acetamide