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MolName : 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(5-chloro-2-nitrophenyl)methylideneamino]thiourea

MolecularFormula : C15H18N5O2ClS

Smiles : [O-][N+](c(cc1)c(/C=N\NC(NC2C(CC3)CCN3C2)=S)cc1Cl)=O

InChI : InChI=1S/C15H18ClN5O2S/c16-12-1-2-14(21(22)23)11(7-12)8-17-19-15(24)18-13-9-20-5-3-10(13)4-6-20/h1-2,7-8,10,13H,3-6,9H2,(H2,18,19,24)/t13-/m0/s1

InChIK : DRLYURQQGRYVHA-ZDUSSCGKSA-N

TotalMolweight : 367.86

Molweight : 367.86

MonoisotopicMass : 367.086972

CLogP : 1.2748

CLogS : -4.473

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 269.84

Relative PSA : 0.35725

PolarSurfaceArea : 117.57

Druglikeness : 2.1603

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea

Shape Index : 0.54167

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 10

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate