(3S,3aR,7E)-7-(furan-2-ylmethylidene)-3-(3-nitrophenyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
Formula:C24H21N3O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(3S,3aR,7E)-7-(furan-2-ylmethylidene)-3-(3-nitrophenyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is a drug-like molecule.
| MolName | (3S,3aR,7E)-7-(furan-2-ylmethylidene)-3-(3-nitrophenyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole |
| MolecularFormula | C24H21N3O3 |
| Smiles | [O-][N+](c1cc([C@H]([C@H]2CCC3)N(c4ccccc4)N=C2/C3=C/c2ccco2)ccc1)=O |
| InChI | InChI=1S/C24H21N3O3/c28-27(29)20-11-4-8-18(15-20)24-22-13-5-7-17(16-21-12-6-14-30-21)23(22)25-26(24)19-9-2-1-3-10-19/h1-4,6,8-12,14-16,22,24H,5,7,13H2/t22-,24+/m0/s1 |
| InChIK | SYLCDKGPBDWDOE-LADGPHEKSA-N |
| TotalMolweight | 399.449 |
| Molweight | 399.449 |
| MonoisotopicMass | 399.158292 |
| CLogP | 4.5734 |
| CLogS | -5.477 |
| H Acceptors | 6 |
| TotalSurfaceArea | 303.4 |
| Relative PSA | 0.19641 |
| PolarSurfaceArea | 74.56 |
| Druglikeness | -5.3084 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S,3aR,7E)-7-(furan-2-ylmethylidene)-3-(3-nitrophenyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole | 2 - (3S,3aR,7E)-7-(furan-2-ylmethylidene)-3-(3-nitrophenyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
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