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Casrn : 94023-05-9

MolName : Undecapotassium hydrogen (ethane-1,2-diylbis(((phosphonatomethyl)imino)ethane-2,1-diylnitrilobis(methylene)))tetrakisphosphonate

MolecularFormula : K.K.K.K.K.K.K.K.K.K.K.C12H24N4O18P6.H

Smiles : [O-]P(CN(CCN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])([O-])=O)CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)([O-])=O.[H+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]

InChI : InChI=1S/C12H36N4O18P6.11K/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34;;;;;;;;;;;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;;;;;;/q;11*+1

InChIK : MIRWYEKUXFEWBB-UHFFFAOYSA-C

CanonicalSyTyLFy : 2d9b0f6d55f49a95

TotalMolweight : 1129.26

Molweight : 698.177

MonoisotopicMass : 697.951138

CLogP : -42.154

CLogS : 3.646

H Acceptors : 22

TotalSurfaceArea : 452.8

Relative PSA : 0.63534

PolarSurfaceArea : 450.96

Druglikeness : -9.3103

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.4

Molecula Flexibility : 0.86021

Molecular Complexity : 0.73536

Fragments : 13

Non HAtoms : 40

NonCHAtoms : 28

Electronegative Atoms : 28

Rotatable Bond : 21

Sp3Atoms : 34

Symmetricatoms : 27

BasicNitrogens : 4

AcidicOxygens : 12

StereoCon :