N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
Formula:C14H10N3O3Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C14H10N3O3Br |
| Smiles | O=C(c1ccncc1)N/N=C/c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C14H10BrN3O3/c15-11-6-13-12(20-8-21-13)5-10(11)7-17-18-14(19)9-1-3-16-4-2-9/h1-7H,8H2,(H,18,19) |
| InChIK | PJRSNUXVUUKTEJ-UHFFFAOYSA-N |
| TotalMolweight | 348.155 |
| Molweight | 348.155 |
| MonoisotopicMass | 346.990553 |
| CLogP | 3.0373 |
| CLogS | -4.471 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 224.64 |
| Relative PSA | 0.29817 |
| PolarSurfaceArea | 72.81 |
| Druglikeness | 2.4478 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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