N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline
Formula:C15H13N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline |
| MolecularFormula | C15H13N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C15H13N3O4/c19-18(20)13-4-2-12(3-5-13)17-16-10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9-10,17H,7-8H2 |
| InChIK | RUQQDPKJBXRSGD-UHFFFAOYSA-N |
| TotalMolweight | 299.285 |
| Molweight | 299.285 |
| MonoisotopicMass | 299.090607 |
| CLogP | 3.8981 |
| CLogS | -3.791 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 226.93 |
| Relative PSA | 0.3234 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -10.46 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline | 2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-nitroaniline
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