Chemical : Lutetium ethanedioate--water (2/3/6)
Casrn : 51373-64-9 |
MolName : Lutetium ethanedioate--water (2/3/6) |
MolecularFormula : Lu.Lu.C2O4.C2O4.C2O4.H2O.H2O.H2O.H2O.H2O.H2O |
Smiles : [O-]C(C([O-])=O)=O.[O-]C(C([O-])=O)=O.[O-]C(C([O-])=O)=O.O.O.O.O.O.O.[Lu+3].[Lu+3] |
InChI : InChI=1S/3C2H2O4.2Lu.6H2O/c3*3-1(4)2(5)6;;;;;;;;/h3*(H,3,4)(H,5,6);;;6*1H2/q;;;2*+3;;;;;;/p-6 |
InChIK : GGCDTIOZNNDYOG-UHFFFAOYSA-H |
CanonicalSyTyLFy : c1dfd55b6f89e4ea |
TotalMolweight : 722.083 |
Molweight : 88.018 |
MonoisotopicMass : 87.97966 |
CLogP : -5.7274 |
CLogS : 0.066 |
H Acceptors : 4 |
TotalSurfaceArea : 64.06 |
Relative PSA : 0.85295 |
PolarSurfaceArea : 80.26 |
Druglikeness : -7.1615 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.61488 |
Molecular Complexity : 0.89588 |
Fragments : 11 |
Non HAtoms : 6 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Sp3Atoms : 2 |
Symmetricatoms : 3 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |