[(E)-[amino(pyridin-4-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
Formula:C14H11N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(pyridin-4-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-4-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C14H11N3O4 |
| Smiles | N/C(/c1ccncc1)=N/OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C14H11N3O4/c15-13(9-3-5-16-6-4-9)17-21-14(18)10-1-2-11-12(7-10)20-8-19-11/h1-7H,8H2,(H2,15,17) |
| InChIK | JUYPIDRPNWEARC-UHFFFAOYSA-N |
| TotalMolweight | 285.258 |
| Molweight | 285.258 |
| MonoisotopicMass | 285.074957 |
| CLogP | 2.1826 |
| CLogS | -3.452 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 211.28 |
| Relative PSA | 0.38238 |
| PolarSurfaceArea | 96.03 |
| Druglikeness | -2.7437 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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