N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C15H10N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C15H10N3O5Br |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cc1)cc2c1OCO2)=O)cc1)c1Br)=O |
| InChI | InChI=1S/C15H10BrN3O5/c16-11-3-1-9(5-12(11)19(21)22)7-17-18-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7H,8H2,(H,18,20) |
| InChIK | PNLOSPQTOKXOQJ-UHFFFAOYSA-N |
| TotalMolweight | 392.164 |
| Molweight | 392.164 |
| MonoisotopicMass | 390.980383 |
| CLogP | 3.1166 |
| CLogS | -5.726 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 249.55 |
| Relative PSA | 0.34634 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -2.7115 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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