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C20H22N2OBr (4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone | Chemryt

(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C20H22N2OBr | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C20H22N2OBr

Smiles : O=C(c(cc1)ccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H21BrN2O/c21-19-10-8-18(9-11-19)20(24)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/p+1

InChIK : BSNORFDHMYLWOT-UHFFFAOYSA-O

TotalMolweight : 386.312

Molweight : 386.312

MonoisotopicMass : 385.091549

CLogP : 2.2381

CLogS : -3.502

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 285.84

Relative PSA : 0.11958

PolarSurfaceArea : 24.75

Druglikeness : 1.1516

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.70833

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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