(3S)-3-[(Z)-2-(2,4-dichloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
Formula:C16H10N2O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-3-[(Z)-2-(2,4-dichloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is a drug-like molecule.
| MolName | (3S)-3-[(Z)-2-(2,4-dichloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one |
| MolecularFormula | C16H10N2O4Cl2 |
| Smiles | [O-][N+](/C(/[C@H](c1c2cccc1)OC2=O)=C\Nc(ccc(Cl)c1)c1Cl)=O |
| InChI | InChI=1S/C16H10Cl2N2O4/c17-9-5-6-13(12(18)7-9)19-8-14(20(22)23)15-10-3-1-2-4-11(10)16(21)24-15/h1-8,15,19H/t15-/m0/s1 |
| InChIK | UEPIEZULJUUGTH-HNNXBMFYSA-N |
| TotalMolweight | 365.171 |
| Molweight | 365.171 |
| MonoisotopicMass | 364.001762 |
| CLogP | 2.932 |
| CLogS | -5.381 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 250.45 |
| Relative PSA | 0.25921 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -5.013 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (3S)-3-[(Z)-2-(2,4-dichloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one | 2 - (3S)-3-[(Z)-2-(2,4-dichloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
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