N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline
Formula:C15H12N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C15H12N4O6 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C15H12N4O6/c20-18(21)11-2-3-12(13(8-11)19(22)23)17-16-9-10-1-4-14-15(7-10)25-6-5-24-14/h1-4,7-9,17H,5-6H2 |
| InChIK | XOWOOWNOEKFJSE-UHFFFAOYSA-N |
| TotalMolweight | 344.282 |
| Molweight | 344.282 |
| MonoisotopicMass | 344.075686 |
| CLogP | 2.9765 |
| CLogS | -4.251 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 250.6 |
| Relative PSA | 0.41425 |
| PolarSurfaceArea | 134.49 |
| Druglikeness | -10.46 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2,4-dinitroaniline
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