N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]pyridine-4-carboxamide
Formula:C16H13N3O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]pyridine-4-carboxamide |
| MolecularFormula | C16H13N3O3 |
| Smiles | O=C(c1ccncc1)N/N=C\C=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20) |
| InChIK | ZGPGDFLTEWTNKH-UHFFFAOYSA-N |
| TotalMolweight | 295.297 |
| Molweight | 295.297 |
| MonoisotopicMass | 295.095692 |
| CLogP | 2.3304 |
| CLogS | -3.929 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 232.51 |
| Relative PSA | 0.28807 |
| PolarSurfaceArea | 72.81 |
| Druglikeness | 4.274 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]pyridine-4-carboxamide | 2 - N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]pyridine-4-carboxamide
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