2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C13H15N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C13H15N3O5S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(C[C@H](CC2)CS2(=O)=O)=O)c1)=O |
| InChI | InChI=1S/C13H15N3O5S/c17-13(7-11-4-5-22(20,21)9-11)15-14-8-10-2-1-3-12(6-10)16(18)19/h1-3,6,8,11H,4-5,7,9H2,(H,15,17)/t11-/m1/s1 |
| InChIK | LWOYSUJWMCVENS-LLVKDONJSA-N |
| TotalMolweight | 325.344 |
| Molweight | 325.344 |
| MonoisotopicMass | 325.073242 |
| CLogP | 0.4427 |
| CLogS | -3.577 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 233.52 |
| Relative PSA | 0.40686 |
| PolarSurfaceArea | 129.8 |
| Druglikeness | -3.6588 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off