N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C19H12N3O6Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C19H12N3O6Br |
| Smiles | [O-][N+](c(cc1)cc(Br)c1-c1ccc(/C=N\NC(c(cc2)cc3c2OCO3)=O)o1)=O |
| InChI | InChI=1S/C19H12BrN3O6/c20-15-8-12(23(25)26)2-4-14(15)16-6-3-13(29-16)9-21-22-19(24)11-1-5-17-18(7-11)28-10-27-17/h1-9H,10H2,(H,22,24) |
| InChIK | JTEWYDJVJPHEOC-UHFFFAOYSA-N |
| TotalMolweight | 458.223 |
| Molweight | 458.223 |
| MonoisotopicMass | 456.990948 |
| CLogP | 4.0555 |
| CLogS | -7.186 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 299 |
| Relative PSA | 0.33625 |
| PolarSurfaceArea | 118.88 |
| Druglikeness | -0.45312 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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