Chemical : (4-Methoxyphenyl)(triphenyl)arsanium iodide
Casrn : 6301-58-2 |
MolName : (4-Methoxyphenyl)(triphenyl)arsanium iodide |
MolecularFormula : I.C25H22OAs |
Smiles : COc(cc1)ccc1[As+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] |
InChI : InChI=1S/C25H22AsO.HI/c1-27-25-19-17-24(18-20-25)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-20H,1H3;1H/q+1;/p-1 |
InChIK : CPOKPWPZBGZYSA-UHFFFAOYSA-M |
CanonicalSyTyLFy : 8f8f3684b176acac |
TotalMolweight : 540.271 |
Molweight : 413.371 |
MonoisotopicMass : 413.088659 |
CLogP : 5.462 |
CLogS : -4.168 |
H Acceptors : 1 |
TotalSurfaceArea : 288.3 |
Relative PSA : 0.034686 |
PolarSurfaceArea : 9.23 |
Druglikeness : -2.0846 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.40741 |
Molecula Flexibility : 0.42604 |
Molecular Complexity : 0.61487 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 2 |
Symmetricatoms : 16 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |