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Casrn : 65533-17-7

MolName : (1R,2S)-Cyclohexane-1,2-diamine--dichloronickel (2/1)

MolecularFormula : Cl2Ni.C6H14N2.C6H14N2

Smiles : N[C@H](CCCC1)[C@H]1N.N[C@H](CCCC1)[C@H]1N.Cl[Ni]Cl

InChI : InChI=1S/2C6H14N2.2ClH.Ni/c2*7-5-3-1-2-4-6(5)8;;;/h2*5-6H,1-4,7-8H2;2*1H;/q;;;;+2/p-2/t2*5-,6+;;;

InChIK : KAYIJPKRCVAVAJ-UPLIZVPESA-L

CanonicalSyTyLFy : 69b9b6ea12e3e0b0

TotalMolweight : 357.981

Molweight : 114.191

MonoisotopicMass : 114.115698

CLogP : -0.4478

CLogS : -1.504

H Acceptors : 2

H Donors : 2

TotalSurfaceArea : 97.08

Relative PSA : 0.31459

PolarSurfaceArea : 52.04

Druglikeness : -9.9389

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.625

Molecula Flexibility : 0.16911

Molecular Complexity : 0.67701

Fragments : 3

Non HAtoms : 8

NonCHAtoms : 2

Electronegative Atoms : 2

StereoCenters : 2

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 8

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

StereoCon : meso