1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone
Formula:C22H21N2OCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone is a drug-like molecule.
| MolName | 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone |
| MolecularFormula | C22H21N2OCl |
| Smiles | O=C(CCl)N(C(C1CCC2)c3ccccc3)N=C1/C2=C/c1ccccc1 |
| InChI | InChI=1S/C22H21ClN2O/c23-15-20(26)25-22(17-10-5-2-6-11-17)19-13-7-12-18(21(19)24-25)14-16-8-3-1-4-9-16/h1-6,8-11,14,19,22H,7,12-13,15H2 |
| InChIK | LFMKEGDIJBNAKP-UHFFFAOYSA-N |
| TotalMolweight | 364.875 |
| Molweight | 364.875 |
| MonoisotopicMass | 364.13424 |
| CLogP | 4.642 |
| CLogS | -4.803 |
| H Acceptors | 3 |
| TotalSurfaceArea | 277.21 |
| Relative PSA | 0.10137 |
| PolarSurfaceArea | 32.67 |
| Druglikeness | 0.60612 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
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1 - 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone | 2 - 1-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone
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