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C21H23N2O3 1,3-benzodioxol-5-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone | Chemryt

1,3-benzodioxol-5-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C21H23N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 1,3-benzodioxol-5-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C21H23N2O3

Smiles : O=C(c(cc1)cc2c1OCO2)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C21H22N2O3/c24-21(18-8-9-19-20(15-18)26-16-25-19)23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+1

InChIK : SDUYOJVMBUNIDP-UHFFFAOYSA-O

TotalMolweight : 351.425

Molweight : 351.425

MonoisotopicMass : 351.170868

CLogP : 1.6243

CLogS : -3.379

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 287.47

Relative PSA : 0.18847

PolarSurfaceArea : 43.21

Druglikeness : 2.8537

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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