3-nitro-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
Formula:C14H11N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-nitro-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline is a drug-like molecule.
| MolName | 3-nitro-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline |
| MolecularFormula | C14H11N3O4 |
| Smiles | Nc1cc([N+]([O-])=O)c(/C=C/c(cc2)ccc2[N+]([O-])=O)cc1 |
| InChI | InChI=1S/C14H11N3O4/c15-12-6-5-11(14(9-12)17(20)21)4-1-10-2-7-13(8-3-10)16(18)19/h1-9H,15H2 |
| InChIK | NSVAVOSVRIFNMF-UHFFFAOYSA-N |
| TotalMolweight | 285.258 |
| Molweight | 285.258 |
| MonoisotopicMass | 285.074957 |
| CLogP | 1.3461 |
| CLogS | -4.748 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 215.38 |
| Relative PSA | 0.35338 |
| PolarSurfaceArea | 117.66 |
| Druglikeness | -6.6191 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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