N-[(Z)-benzylideneamino]-3-nitroaniline
Formula:C13H11N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-benzylideneamino]-3-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-3-nitroaniline |
| MolecularFormula | C13H11N3O2 |
| Smiles | [O-][N+](c1cc(N/N=C\c2ccccc2)ccc1)=O |
| InChI | InChI=1S/C13H11N3O2/c17-16(18)13-8-4-7-12(9-13)15-14-10-11-5-2-1-3-6-11/h1-10,15H |
| InChIK | YEJYJCWVUHTENO-UHFFFAOYSA-N |
| TotalMolweight | 241.249 |
| Molweight | 241.249 |
| MonoisotopicMass | 241.085127 |
| CLogP | 3.9193 |
| CLogS | -3.609 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 192.91 |
| Relative PSA | 0.27676 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -3.1321 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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