(3S,3aR,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
Formula:C24H22N2O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(3S,3aR,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole is not a drug-like molecule.
| MolName | (3S,3aR,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole |
| MolecularFormula | C24H22N2O |
| Smiles | C(C[C@H]([C@H]1c2ccccc2)C2=NN1c1ccccc1)C/C2=C\c1ccco1 |
| InChI | InChI=1S/C24H22N2O/c1-3-9-18(10-4-1)24-22-15-7-11-19(17-21-14-8-16-27-21)23(22)25-26(24)20-12-5-2-6-13-20/h1-6,8-10,12-14,16-17,22,24H,7,11,15H2/t22-,24-/m0/s1 |
| InChIK | YKWQHZUENZGCQI-UPVQGACJSA-N |
| TotalMolweight | 354.452 |
| Molweight | 354.452 |
| MonoisotopicMass | 354.173213 |
| CLogP | 5.495 |
| CLogS | -5.017 |
| H Acceptors | 3 |
| TotalSurfaceArea | 279.73 |
| Relative PSA | 0.10428 |
| PolarSurfaceArea | 28.74 |
| Druglikeness | -0.27597 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon | this enantiomer |
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1 - (3S,3aR,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole | 2 - (3S,3aR,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
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