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C21H19N4OBrS | Cheminformatics

N-[(Z)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-6-bromo-2-thiophen-2-ylquinoline-4-carboxamide

Molecular Formula : C21H19N4OBrS | Mutagenic : none | Tumorigenic : high | Reproductive Effective : high |

MolName : N-[(Z)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-6-bromo-2-thiophen-2-ylquinoline-4-carboxamide

MolecularFormula : C21H19N4OBrS

Smiles : O=C(c1c(cc(cc2)Br)c2nc(-c2cccs2)c1)N/N=C1/C(CC2)CCN2C1

InChI : InChI=1S/C21H19BrN4OS/c22-14-3-4-17-15(10-14)16(11-18(23-17)20-2-1-9-28-20)21(27)25-24-19-12-26-7-5-13(19)6-8-26/h1-4,9-11,13H,5-8,12H2,(H,25,27)

InChIK : SUWXOTLFRMTSNL-UHFFFAOYSA-N

TotalMolweight : 455.379

Molweight : 455.379

MonoisotopicMass : 454.046292

CLogP : 4.8449

CLogS : -5.711

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 297.73

Relative PSA : 0.2381

PolarSurfaceArea : 85.83

Druglikeness : 7.2461

Mutagenic : none

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : acyl-hydrazone

Shape Index : 0.46429

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 6

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 7

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

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