(1E)-4-nitro-N-phenylbenzenecarbohydrazonoyl bromide
Formula:C13H10N3O2Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(1E)-4-nitro-N-phenylbenzenecarbohydrazonoyl bromide is a drug-like molecule.
| MolName | (1E)-4-nitro-N-phenylbenzenecarbohydrazonoyl bromide |
| MolecularFormula | C13H10N3O2Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/Br)=N\Nc1ccccc1)=O |
| InChI | InChI=1S/C13H10BrN3O2/c14-13(16-15-11-4-2-1-3-5-11)10-6-8-12(9-7-10)17(18)19/h1-9,15H |
| InChIK | XXAGWTHNQCNXLI-UHFFFAOYSA-N |
| TotalMolweight | 320.145 |
| Molweight | 320.145 |
| MonoisotopicMass | 318.995638 |
| CLogP | 4.0402 |
| CLogS | -4.773 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 209.75 |
| Relative PSA | 0.25454 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -8.2592 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-halogenide type; aromatic nitro |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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