N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-nitroaniline
Formula:C13H9N3O2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-nitroaniline |
| MolecularFormula | C13H9N3O2Cl2 |
| Smiles | [O-][N+](c1cccc(N/N=C\c(c(Cl)ccc2)c2Cl)c1)=O |
| InChI | InChI=1S/C13H9Cl2N3O2/c14-12-5-2-6-13(15)11(12)8-16-17-9-3-1-4-10(7-9)18(19)20/h1-8,17H |
| InChIK | XPTXVTRSGMGMLT-UHFFFAOYSA-N |
| TotalMolweight | 310.139 |
| Molweight | 310.139 |
| MonoisotopicMass | 309.007181 |
| CLogP | 5.1313 |
| CLogS | -5.081 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 223.75 |
| Relative PSA | 0.23861 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -3.1042 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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