2-[(E)-2-[2,4-dinitro-5-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
Formula:C22H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-[2,4-dinitro-5-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline is a drug-like molecule.
| MolName | 2-[(E)-2-[2,4-dinitro-5-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline |
| MolecularFormula | C22H17N3O4 |
| Smiles | Nc1c(/C=C/c(cc(/C=C/c2ccccc2)c([N+]([O-])=O)c2)c2[N+]([O-])=O)cccc1 |
| InChI | InChI=1S/C22H17N3O4/c23-20-9-5-4-8-17(20)12-13-19-14-18(11-10-16-6-2-1-3-7-16)21(24(26)27)15-22(19)25(28)29/h1-15H,23H2 |
| InChIK | VYZGKCNDYZARRL-UHFFFAOYSA-N |
| TotalMolweight | 387.394 |
| Molweight | 387.394 |
| MonoisotopicMass | 387.121907 |
| CLogP | 3.5531 |
| CLogS | -6.884 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 301.64 |
| Relative PSA | 0.25232 |
| PolarSurfaceArea | 117.66 |
| Druglikeness | -6.6191 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(E)-2-[2,4-dinitro-5-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline | 2 - 2-[(E)-2-[2,4-dinitro-5-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
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