Chemical : Magnesium phenoxide 2-phenylprop-2-en-1-ide (1/1/1)
Casrn : 58688-36-1 |
MolName : Magnesium phenoxide 2-phenylprop-2-en-1-ide (1/1/1) |
MolecularFormula : Mg.C6H5O.C9H9 |
Smiles : [CH2-]C(c1ccccc1)=C.[O-]c1ccccc1.[Mg+2] |
InChI : InChI=1S/C9H9.C6H6O.Mg/c1-8(2)9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;/h3-7H,1-2H2;1-5,7H;/q-1;;+2/p-1 |
InChIK : KKDQBYOARQYFQY-UHFFFAOYSA-M |
CanonicalSyTyLFy : cdf3695c74572d7c |
TotalMolweight : 234.58 |
Molweight : 117.17 |
MonoisotopicMass : 117.070425 |
CLogP : 2.0943 |
CLogS : -2.15 |
TotalSurfaceArea : 89.26 |
Druglikeness : -4.7641 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.4098 |
Molecular Complexity : 0.62123 |
Fragments : 3 |
Non HAtoms : 9 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |