N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-nitrobenzamide
Formula:C11H10N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-nitrobenzamide |
| MolecularFormula | C11H10N2O5S |
| Smiles | [O-][N+](c(cc1)ccc1C(N[C@H](C1)C=CS1(=O)=O)=O)=O |
| InChI | InChI=1S/C11H10N2O5S/c14-11(12-9-5-6-19(17,18)7-9)8-1-3-10(4-2-8)13(15)16/h1-6,9H,7H2,(H,12,14)/t9-/m0/s1 |
| InChIK | VTXDPLCUALWTLT-VIFPVBQESA-N |
| TotalMolweight | 282.275 |
| Molweight | 282.275 |
| MonoisotopicMass | 282.031043 |
| CLogP | -0.3607 |
| CLogS | -2.571 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 193.98 |
| Relative PSA | 0.43046 |
| PolarSurfaceArea | 117.44 |
| Druglikeness | -13.046 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-nitrobenzamide | 2 - N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-nitrobenzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off