Chemical : (1R,2S)-1,2-Bis(iodomethyl)cycloheptane
Casrn : 61154-24-3 |
MolName : (1R,2S)-1,2-Bis(iodomethyl)cycloheptane |
MolecularFormula : C9H16I2 |
Smiles : IC[C@H]1[C@@H](CI)CCCCC1 |
InChI : InChI=1S/C9H16I2/c10-6-8-4-2-1-3-5-9(8)7-11/h8-9H,1-7H2/t8-,9+ |
InChIK : NIUKZWSNRJFLLV-DTORHVGOSA-N |
CanonicalSyTyLFy : f9ef204369221db3 |
TotalMolweight : 378.026 |
Molweight : 378.026 |
MonoisotopicMass : 377.934146 |
CLogP : 4.158 |
CLogS : -2.988 |
TotalSurfaceArea : 173.88 |
Druglikeness : -7.008 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide |
Shape Index : 0.54545 |
Molecula Flexibility : 0.46627 |
Molecular Complexity : 0.66644 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
StereoCon : meso |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |