N-[(E)-[(E)-3-(4-chlorophenyl)-1-(4-nitrophenyl)prop-2-enylidene]amino]aniline
Formula:C21H16N3O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-[(E)-3-(4-chlorophenyl)-1-(4-nitrophenyl)prop-2-enylidene]amino]aniline is not a drug-like molecule.
| MolName | N-[(E)-[(E)-3-(4-chlorophenyl)-1-(4-nitrophenyl)prop-2-enylidene]amino]aniline |
| MolecularFormula | C21H16N3O2Cl |
| Smiles | [O-][N+](c(cc1)ccc1/C(/C=C/c(cc1)ccc1Cl)=N/Nc1ccccc1)=O |
| InChI | InChI=1S/C21H16ClN3O2/c22-18-11-6-16(7-12-18)8-15-21(24-23-19-4-2-1-3-5-19)17-9-13-20(14-10-17)25(26)27/h1-15,23H |
| InChIK | GCVJWPHEBRIOLJ-UHFFFAOYSA-N |
| TotalMolweight | 377.83 |
| Molweight | 377.83 |
| MonoisotopicMass | 377.093104 |
| CLogP | 6.2362 |
| CLogS | -6.245 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 292.8 |
| Relative PSA | 0.18234 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -3.9146 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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