Chemical : 2,3-Dimethyl-1,3-benzoselenazol-3-ium iodide
Casrn : 14696-40-3 |
MolName : 2,3-Dimethyl-1,3-benzoselenazol-3-ium iodide |
MolecularFormula : I.C9H10NSe |
Smiles : Cc1[n+](C)c(cccc2)c2[se]1.[I-] |
InChI : InChI=1S/C9H10NSe.HI/c1-7-10(2)8-5-3-4-6-9(8)11-7;/h3-6H,1-2H3;1H/q+1;/p-1 |
InChIK : VJVNXZHCCIDXMB-UHFFFAOYSA-M |
CanonicalSyTyLFy : 22c262cbdfda39fe |
TotalMolweight : 338.045 |
Molweight : 211.145 |
MonoisotopicMass : 211.997844 |
CLogP : -2.2279 |
CLogS : -0.221 |
H Acceptors : 1 |
TotalSurfaceArea : 105.26 |
Relative PSA : 0.026221 |
PolarSurfaceArea : 3.88 |
Druglikeness : -6.5383 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium; unwanted atom |
Shape Index : 0.54545 |
Molecular Complexity : 0.74997 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |