Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

Casrn : 18312-25-9

MolName : Magnesium heptonate hexonate (1/1/1)

MolecularFormula : Mg.C7H13O8.C6H11O7

Smiles : [O-]C([C@@H]([C@H]([C@@H]([C@@H](CO)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/C7H14O8.C6H12O7.Mg/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-6,8-13H,1H2,(H,14,15);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2-,3-,4-,5+,6-;2-,3-,4+,5-;/m11./s1

InChIK : XFNNLUSRURIBKM-RRJWUFKUSA-L

CanonicalSyTyLFy : d1e23b33b454a770

TotalMolweight : 444.624

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 : 0.70223

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