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C20H22N4O2Br2 2-[(Z)-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene]methyl]-4,6-dibromophenolate | Chemryt

2-[(Z)-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene]methyl]-4,6-dibromophenolate

Molecular Formula : C20H22N4O2Br2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 2-[(Z)-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]hydrazinylidene]methyl]-4,6-dibromophenolate

MolecularFormula : C20H22N4O2Br2

Smiles : [O-]c(c(/C=N\NC(C[NH+]1CCN(Cc2ccccc2)CC1)=O)cc(Br)c1)c1Br

InChI : InChI=1S/C20H22Br2N4O2/c21-17-10-16(20(28)18(22)11-17)12-23-24-19(27)14-26-8-6-25(7-9-26)13-15-4-2-1-3-5-15/h1-5,10-12,28H,6-9,13-14H2,(H,24,27)

InChIK : JPEVWNIDCQJWEN-UHFFFAOYSA-N

TotalMolweight : 510.229

Molweight : 510.229

MonoisotopicMass : 508.010948

CLogP : -0.0352

CLogS : -3.938

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 335.48

Relative PSA : 0.21292

PolarSurfaceArea : 72.2

Druglikeness : 4.0408

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

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