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Casrn : 7227-15-8

MolName : 7227-15-8

MolecularFormula : La.La.Cu.Cu.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C2H6O.C2H6O.C12H8N2.C12H8N2

Smiles : CCO.CCO.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.[Cu+2].[Cu+2].[La].[La]

InChI : InChI=1S/2C12H8N2.10C4H8O2.2C2H6O.2Cu.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10*1-3(2)4(5)6;2*1-2-3;;;;/h2*1-8H;10*4-6H,1H2,2H3;2*3H,2H2,1H3;;;;/q2*-2;;;;;;;;;;;;;2*+2;;

InChIK : CLMCQENIMVMIOG-UHFFFAOYSA-N

CanonicalSyTyLFy : c46ea401325d7de2

TotalMolweight : 1738.52

Molweight : 180.21

MonoisotopicMass : 180.068748

CLogP : 0.2942

CLogS : -2.552

H Acceptors : 2

TotalSurfaceArea : 124.84

Druglikeness : -0.19899

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57143

Molecula Flexibility : 0.24622

Molecular Complexity : 0.77562

Fragments : 18

Non HAtoms : 14

NonCHAtoms : 2

Electronegative Atoms : 2

Rings Closures : 3

Small Rings : 3

Sp3Atoms : 2

Symmetricatoms : 7

BasicNitrogens : 2

StereoCon :