N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline
Formula:C14H11N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline |
| MolecularFormula | C14H11N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C14H11N3O4/c18-17(19)12-4-2-11(3-5-12)16-15-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,16H,9H2 |
| InChIK | ZURBLFPFTHXHQS-UHFFFAOYSA-N |
| TotalMolweight | 285.258 |
| Molweight | 285.258 |
| MonoisotopicMass | 285.074957 |
| CLogP | 4.0307 |
| CLogS | -4.32 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 213.17 |
| Relative PSA | 0.34428 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -3.3425 |
| 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 | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline
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