(1R,10S,11R,13S)-3,5,6,6,7-pentachloro-12-oxahexacyclo[6.5.0.02,10.03,7.05,9.011,13]tridecan-4-one
Formula:C12H7O2Cl5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(1R,10S,11R,13S)-3,5,6,6,7-pentachloro-12-oxahexacyclo[6.5.0.02,10.03,7.05,9.011,13]tridecan-4-one is a drug-like molecule.
| MolName | (1R,10S,11R,13S)-3,5,6,6,7-pentachloro-12-oxahexacyclo[6.5.0.02,10.03,7.05,9.011,13]tridecan-4-one |
| MolecularFormula | C12H7O2Cl5 |
| Smiles | O=C(C(C1C2C3C4C1[C@@H]1O[C@H]12)(C4(C1(Cl)Cl)Cl)Cl)C13Cl |
| InChI | InChI=1S/C12H7Cl5O2/c13-9-3-1-4-5(2(3)7-6(1)19-7)11(9,15)12(16,17)10(4,14)8(9)18/h1-7H/t1?,2?,3?,4?,5?,6-,7-,9?,10?,11?/m0/s1 |
| InChIK | PGNKSRNKXWGCRE-XZKMFVMZSA-N |
| TotalMolweight | 360.451 |
| Molweight | 360.451 |
| MonoisotopicMass | 357.888865 |
| CLogP | 3.061 |
| CLogS | -4.496 |
| H Acceptors | 2 |
| TotalSurfaceArea | 174.14 |
| Relative PSA | 0.17624 |
| PolarSurfaceArea | 29.6 |
| Druglikeness | -0.96306 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.36842 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 10 |
| Rings Closures | 6 |
| Small Rings | 14 |
| Sp3Atoms | 12 |
| Symmetricatoms | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (1R,10S,11R,13S)-3,5,6,6,7-pentachloro-12-oxahexacyclo[6.5.0.02,10.03,7.05,9.011,13]tridecan-4-one | 2 - (1R,10S,11R,13S)-3,5,6,6,7-pentachloro-12-oxahexacyclo[6.5.0.02,10.03,7.05,9.011,13]tridecan-4-one
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