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Casrn : 113701-65-8

MolName : Magnesium N-{3-carboxy-1-hydroxy-2-[(1-oxidanidylethylidene)amino]propylidene}-5-oxido-5-oxonorvaline

MolecularFormula : Mg.C11H14N2O8

Smiles : C/C(/[O-])=N\[C@@H](CC(O)=O)C(O)=N[C@@H](CCC([O-])=O)C(O)=O.[Mg+2]

InChI : InChI=1S/C11H16N2O8.Mg/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16;/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21);/q;+2/p-2/t6-,7-;/m0./s1

InChIK : BQAXDBLSAIPBND-LEUCUCNGSA-L

CanonicalSyTyLFy : b6e8adac06a87303

TotalMolweight : 326.543

Molweight : 302.238

MonoisotopicMass : 302.075018

CLogP : -6.4091

CLogS : -0.637

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 225.34

Relative PSA : 0.57691

PolarSurfaceArea : 182.74

Druglikeness : -4.2075

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.52381

Molecula Flexibility : 0.59315

Molecular Complexity : 0.68745

Fragments : 2

Non HAtoms : 21

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 2

Rotatable Bond : 9

Sp3Atoms : 11

AcidicOxygens : 3

StereoCon : this enantiomer