3-[(Z)-2-(3-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
Formula:C16H11N2O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-2-(3-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is a drug-like molecule.
| MolName | 3-[(Z)-2-(3-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one |
| MolecularFormula | C16H11N2O4Cl |
| Smiles | [O-][N+](/C(/C(c1c2cccc1)OC2=O)=C\Nc1cccc(Cl)c1)=O |
| InChI | InChI=1S/C16H11ClN2O4/c17-10-4-3-5-11(8-10)18-9-14(19(21)22)15-12-6-1-2-7-13(12)16(20)23-15/h1-9,15,18H/t15-/m1/s1 |
| InChIK | XLUGUIPAMCJCQO-OAHLLOKOSA-N |
| TotalMolweight | 330.726 |
| Molweight | 330.726 |
| MonoisotopicMass | 330.040735 |
| CLogP | 2.326 |
| CLogS | -4.645 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 235.03 |
| Relative PSA | 0.27622 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -5.013 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-[(Z)-2-(3-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one | 2 - 3-[(Z)-2-(3-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off