2-(4-nitrophenoxy)-1-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
Formula:C24H21N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-nitrophenoxy)-1-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is a drug-like molecule.
| MolName | 2-(4-nitrophenoxy)-1-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone |
| MolecularFormula | C24H21N3O4S2 |
| Smiles | [O-][N+](c(cc1)ccc1OCC(N(C(C1CCC2)c3cccs3)N=C1/C2=C/c1cccs1)=O)=O |
| InChI | InChI=1S/C24H21N3O4S2/c28-22(15-31-18-10-8-17(9-11-18)27(29)30)26-24(21-7-3-13-33-21)20-6-1-4-16(23(20)25-26)14-19-5-2-12-32-19/h2-3,5,7-14,20,24H,1,4,6,15H2 |
| InChIK | SWTNRWVKVVHCTI-UHFFFAOYSA-N |
| TotalMolweight | 479.58 |
| Molweight | 479.58 |
| MonoisotopicMass | 479.097347 |
| CLogP | 4.243 |
| CLogS | -5.832 |
| H Acceptors | 7 |
| TotalSurfaceArea | 347.1 |
| Relative PSA | 0.31472 |
| PolarSurfaceArea | 144.2 |
| Druglikeness | -2.9055 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-(4-nitrophenoxy)-1-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone | 2 - 2-(4-nitrophenoxy)-1-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
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