2-(2-chloro-4-nitrophenoxy)-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
Formula:C24H20N3O4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(2-chloro-4-nitrophenoxy)-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is not a drug-like molecule.
| MolName | 2-(2-chloro-4-nitrophenoxy)-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone |
| MolecularFormula | C24H20N3O4ClS2 |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1OCC(N(C(C1CCC2)c3cccs3)N=C1/C2=C\c1cccs1)=O)=O |
| InChI | InChI=1S/C24H20ClN3O4S2/c25-19-13-16(28(30)31)8-9-20(19)32-14-22(29)27-24(21-7-3-11-34-21)18-6-1-4-15(23(18)26-27)12-17-5-2-10-33-17/h2-3,5,7-13,18,24H,1,4,6,14H2 |
| InChIK | VGBBXJUWSWAXFG-UHFFFAOYSA-N |
| TotalMolweight | 514.025 |
| Molweight | 514.025 |
| MonoisotopicMass | 513.058374 |
| CLogP | 4.849 |
| CLogS | -6.568 |
| H Acceptors | 7 |
| TotalSurfaceArea | 362.52 |
| Relative PSA | 0.30134 |
| PolarSurfaceArea | 144.2 |
| Druglikeness | -2.8493 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-(2-chloro-4-nitrophenoxy)-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone | 2 - 2-(2-chloro-4-nitrophenoxy)-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
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