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Casrn : 160683-19-2

MolName : Tetrapotassium 2-[4-{5-[2-(2,5-disulfonatophenyl)-5-(ethoxycarbonyl)-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]penta-2,4-dien-1-ylidene}-3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1,4-disulfonate

MolecularFormula : K.K.K.K.C29H22N4O18S4

Smiles : CCOC(C(C(C1=O)=CC=CC=CC(C2=O)=C(C(OCC)=O)NN2c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)=NN1c(cc(cc1)S([O-])(=O)=O)c1S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+]

InChI : InChI=1S/C29H26N4O18S4.4K/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49;;;;/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,4

InChIK : ORTHAXSVXQUGPT-UHFFFAOYSA-J

CanonicalSyTyLFy : 687864bace8bdb00

TotalMolweight : 999.16

Molweight : 842.768

MonoisotopicMass : 841.981196

CLogP : -11.004

CLogS : 1.803

H Acceptors : 22

H Donors : 1

TotalSurfaceArea : 549.16

Relative PSA : 0.49834

PolarSurfaceArea : 379.93

Druglikeness : -6.3725

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : high

Nasty Functions : twice activated DB

Shape Index : 0.38182

Molecula Flexibility : 0.2991

Molecular Complexity : 1.0244

Fragments : 5

Non HAtoms : 55

NonCHAtoms : 26

Electronegative Atoms : 26

Rotatable Bond : 15

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 14

Symmetricatoms : 4

AcidicOxygens : 4

StereoCon :