N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline
Formula:C11H11N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline |
| MolecularFormula | C11H11N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\C1=COCCO1)=O |
| InChI | InChI=1S/C11H11N3O4/c15-14(16)10-3-1-9(2-4-10)13-12-7-11-8-17-5-6-18-11/h1-4,7-8,13H,5-6H2 |
| InChIK | WLCPQZLAKIBIRT-UHFFFAOYSA-N |
| TotalMolweight | 249.225 |
| Molweight | 249.225 |
| MonoisotopicMass | 249.074957 |
| CLogP | 1.3209 |
| CLogS | -2.681 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 191.88 |
| Relative PSA | 0.38248 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -10.477 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline | 2 - N-[(Z)-2,3-dihydro-1,4-dioxin-5-ylmethylideneamino]-4-nitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off