Chemical : (2-Methoxyphenyl)(triphenyl)-lambda~5~-stibanyl--water (1/1)
Casrn : 61203-25-6 |
MolName : (2-Methoxyphenyl)(triphenyl)-lambda~5~-stibanyl--water (1/1) |
MolecularFormula : C25H22OSb.H2O |
Smiles : COc(cccc1)c1[Sb](c1ccccc1)(c1ccccc1)c1ccccc1.O |
InChI : InChI=1S/C7H7O.3C6H5.H2O.Sb/c1-8-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;;/h2-5H,1H3;3*1-5H;1H2; |
InChIK : GNZMOPAFHMWNRM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4f6fb1408b620f18 |
TotalMolweight : 478.224 |
Molweight : 460.209 |
MonoisotopicMass : 459.070886 |
CLogP : 5.462 |
CLogS : -4.168 |
H Acceptors : 1 |
TotalSurfaceArea : 288.3 |
Relative PSA : 0.034686 |
PolarSurfaceArea : 9.23 |
Druglikeness : -2.0846 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.33333 |
Molecula Flexibility : 0.41345 |
Molecular Complexity : 0.67279 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 2 |
Metal Atoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 2 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |