N-[(E)-(2-bromo-1-phenylethylidene)amino]-2,4-dinitroaniline
Formula:C14H11N4O4Br
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
N-[(E)-(2-bromo-1-phenylethylidene)amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-(2-bromo-1-phenylethylidene)amino]-2,4-dinitroaniline |
| MolecularFormula | C14H11N4O4Br |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/CBr)\c1ccccc1)=O |
| InChI | InChI=1S/C14H11BrN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2 |
| InChIK | LPRCHWFGTXBZQT-UHFFFAOYSA-N |
| TotalMolweight | 379.169 |
| Molweight | 379.169 |
| MonoisotopicMass | 377.996367 |
| CLogP | 3.2959 |
| CLogS | -4.972 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 247.18 |
| Relative PSA | 0.33906 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -9.7734 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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