Chemical : PUBCHEM_71369679
Casrn : 662111-09-3 |
MolName : PUBCHEM_71369679 |
MolecularFormula : In.Al.Mg.CO3.HO |
Smiles : [O-]C([O-])=O.[OH-].[Mg+2].[Al].[In+3] |
InChI : InChI=1S/CH2O3.Al.In.Mg.H2O.3H/c2-1(3)4;;;;;;;/h(H2,2,3,4);;;;1H2;;;/q;;+3;+2;;;;/p-3 |
InChIK : YIHPRHYUIXSCRD-UHFFFAOYSA-K |
CanonicalSyTyLFy : 2b8279c0731abb8c |
TotalMolweight : 243.122 |
Molweight : 60.008 |
MonoisotopicMass : 59.984745 |
CLogP : -4.6758 |
CLogS : -0.646 |
H Acceptors : 3 |
TotalSurfaceArea : 46.31 |
Relative PSA : 0.89829 |
PolarSurfaceArea : 63.19 |
Druglikeness : -4.9252 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Fragments : 5 |
Non HAtoms : 4 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |