Chemical : Magnesium di(D-glycero-D-gulo-heptonate)
Casrn : 74347-32-3 |
MolName : Magnesium di(D-glycero-D-gulo-heptonate) |
MolecularFormula : Mg.C7H13O8.C7H13O8 |
Smiles : [O-]C([C@@H]([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)=O.[O-]C([C@@H]([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)=O.[Mg+2] |
InChI : InChI=1S/2C7H14O8.Mg/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3+,4-,5+,6+;/m00./s1 |
InChIK : MMSNUIOBUPTENW-PBSMXUIESA-L |
CanonicalSyTyLFy : b95cbfbcc9620c1b |
TotalMolweight : 474.649 |
Molweight : 225.172 |
MonoisotopicMass : 225.061045 |
CLogP : -6.1388 |
CLogS : 0.693 |
H Acceptors : 8 |
H Donors : 6 |
TotalSurfaceArea : 153.14 |
Relative PSA : 0.69165 |
PolarSurfaceArea : 161.51 |
Druglikeness : 1.959 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.69998 |
Molecular Complexity : 0.64597 |
Fragments : 3 |
Non HAtoms : 15 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 5 |
Rotatable Bond : 6 |
Sp3Atoms : 13 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |