N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C14H11N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C14H11N3O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C2Oc(cccc3)c3OC2)=O)s1)=O |
| InChI | InChI=1S/C14H11N3O5S/c18-14(12-8-21-10-3-1-2-4-11(10)22-12)16-15-7-9-5-6-13(23-9)17(19)20/h1-7,12H,8H2,(H,16,18)/t12-/m0/s1 |
| InChIK | XXTQEWLVRQUOKU-LBPRGKRZSA-N |
| TotalMolweight | 333.323 |
| Molweight | 333.323 |
| MonoisotopicMass | 333.041942 |
| CLogP | 1.8783 |
| CLogS | -4.363 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 239.36 |
| Relative PSA | 0.44615 |
| PolarSurfaceArea | 133.98 |
| Druglikeness | 1.108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off