N-[(Z)-naphthalen-1-ylmethylideneamino]-4-nitroaniline
Formula:C17H13N3O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-naphthalen-1-ylmethylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-naphthalen-1-ylmethylideneamino]-4-nitroaniline |
| MolecularFormula | C17H13N3O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1cccc2ccccc12)=O |
| InChI | InChI=1S/C17H13N3O2/c21-20(22)16-10-8-15(9-11-16)19-18-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-12,19H |
| InChIK | YTWVUJLKKNHVDL-UHFFFAOYSA-N |
| TotalMolweight | 291.309 |
| Molweight | 291.309 |
| MonoisotopicMass | 291.100777 |
| CLogP | 5.1137 |
| CLogS | -5.215 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 227.51 |
| Relative PSA | 0.23467 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -3.1321 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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