Chemical : 8-[(1,2-Diiodoethyl)sulfanyl]quinoline--iodine (1/1)
Casrn : 71314-96-0 |
MolName : 8-[(1,2-Diiodoethyl)sulfanyl]quinoline--iodine (1/1) |
MolecularFormula : I2.C11H9NI2S |
Smiles : ICC(Sc1cccc2cccnc12)I.II |
InChI : InChI=1S/C11H9I2NS.I2/c12-7-10(13)15-9-5-1-3-8-4-2-6-14-11(8)9;1-2/h1-6,10H,7H2;/t10-;/m1./s1 |
InChIK : KFLJWRSQAVLSDY-HNCPQSOCSA-N |
CanonicalSyTyLFy : adfc7c377e798339 |
TotalMolweight : 694.865 |
Molweight : 441.065 |
MonoisotopicMass : 440.854515 |
CLogP : 4.3481 |
CLogS : -3.546 |
H Acceptors : 1 |
TotalSurfaceArea : 202.93 |
Relative PSA : 0.14025 |
PolarSurfaceArea : 38.19 |
Druglikeness : -0.87092 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide; sec. |
Shape Index : 0.6 |
Molecula Flexibility : 0.37482 |
Molecular Complexity : 0.69646 |
Fragments : 2 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |