4-nitro-N-[(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino]aniline
Formula:C21H15N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino]aniline is not a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino]aniline |
| MolecularFormula | C21H15N3O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1C#Cc1ccccc1)=O |
| InChI | InChI=1S/C21H15N3O2/c25-24(26)21-14-12-20(13-15-21)23-22-16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-16,23H |
| InChIK | AIILUTMYLAXKCK-UHFFFAOYSA-N |
| TotalMolweight | 341.369 |
| Molweight | 341.369 |
| MonoisotopicMass | 341.116427 |
| CLogP | 6.1033 |
| CLogS | -4.645 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 282.47 |
| Relative PSA | 0.18901 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -6.8621 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.73077 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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