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Casrn : 78090-19-4

MolName : Magurlyt

MolecularFormula : K.K.K.HCl.Mg.Na.Na.Na.C6H8O7.C6H6O7.C6H5O7.C6H5O7.C8H11NO3

Smiles : Cc1ncc(CO)c(CO)c1O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC(O)=O)(C([O-])=O)O)=O.OC(CC(O)=O)(CC(O)=O)C(O)=O.[Na+].[Na+].[Na+].[Mg+2].Cl.[K+].[K+].[K+]

InChI : InChI=1S/C8H11NO3.4C6H8O7.ClH.3K.Mg.3Na/c1-5-8(12)7(4-11)6(3-10)2-9-5;4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;/h2,10-12H,3-4H2,1H3;4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H;;;;;;;/q;;;;;;3*+1;+2;3*+1/p-8

InChIK : IVIUVNUZNPMEIH-UHFFFAOYSA-F

CanonicalSyTyLFy : 830a82bb9f29d9cd

TotalMolweight : 1176.64

Molweight : 192.123

MonoisotopicMass : 192.027005

CLogP : -2.1297

CLogS : 0.071

H Acceptors : 7

H Donors : 4

TotalSurfaceArea : 130.08

Relative PSA : 0.70357

PolarSurfaceArea : 132.13

Druglikeness : 3.5617

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.53846

Molecula Flexibility : 0.87486

Molecular Complexity : 0.57762

Fragments : 13

Non HAtoms : 13

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Sp3Atoms : 7

Symmetricatoms : 4

AcidicOxygens : 3

StereoCon :