(E)-3-(4-chlorophenyl)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one
Formula:C29H23N2OCl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chlorophenyl)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one |
| MolecularFormula | C29H23N2OCl3 |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)N(C(C1CCC2)c(cc3)ccc3Cl)N=C1/C2=C/c(cc1)ccc1Cl |
| InChI | InChI=1S/C29H23Cl3N2O/c30-23-11-4-19(5-12-23)8-17-27(35)34-29(21-9-15-25(32)16-10-21)26-3-1-2-22(28(26)33-34)18-20-6-13-24(31)14-7-20/h4-18,26,29H,1-3H2 |
| InChIK | BQMKJNXJMGWBRT-UHFFFAOYSA-N |
| TotalMolweight | 521.874 |
| Molweight | 521.874 |
| MonoisotopicMass | 520.087594 |
| CLogP | 8.0037 |
| CLogS | -8.15 |
| H Acceptors | 3 |
| TotalSurfaceArea | 380.55 |
| Relative PSA | 0.07384 |
| PolarSurfaceArea | 32.67 |
| Druglikeness | -0.455 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-3-(4-chlorophenyl)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one | 2 - (E)-3-(4-chlorophenyl)-1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]prop-2-en-1-one
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