N-[(Z)-2-bromoethylideneamino]-2,4-dinitroaniline
Formula:C8H7N4O4Br
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-2-bromoethylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-2-bromoethylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C8H7N4O4Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\CBr)=O |
| InChI | InChI=1S/C8H7BrN4O4/c9-3-4-10-11-7-2-1-6(12(14)15)5-8(7)13(16)17/h1-2,4-5,11H,3H2 |
| InChIK | LSVYYDFLTYWRTA-UHFFFAOYSA-N |
| TotalMolweight | 303.072 |
| Molweight | 303.072 |
| MonoisotopicMass | 301.965067 |
| CLogP | 1.6033 |
| CLogS | -3.364 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 189.21 |
| Relative PSA | 0.44295 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -8.7721 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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