(E)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
Formula:C27H22N2OCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C27H22N2OCl2S |
| Smiles | O=C(/C=C/c1cccs1)N(C(C1CCC2)c(cc3)ccc3Cl)N=C1/C2=C/c(cc1)ccc1Cl |
| InChI | InChI=1S/C27H22Cl2N2OS/c28-21-10-6-18(7-11-21)17-20-3-1-5-24-26(20)30-31(25(32)15-14-23-4-2-16-33-23)27(24)19-8-12-22(29)13-9-19/h2,4,6-17,24,27H,1,3,5H2 |
| InChIK | YIBDAZBLSVXIOG-UHFFFAOYSA-N |
| TotalMolweight | 493.457 |
| Molweight | 493.457 |
| MonoisotopicMass | 492.082987 |
| CLogP | 7.2643 |
| CLogS | -7.424 |
| H Acceptors | 3 |
| TotalSurfaceArea | 361.07 |
| Relative PSA | 0.13421 |
| PolarSurfaceArea | 60.91 |
| Druglikeness | 0.96188 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one | 2 - (E)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
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