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C20H21N2OF2 (2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone | Chemryt

(2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C20H21N2OF2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C20H21N2OF2

Smiles : O=C(c(c(F)ccc1)c1F)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H20F2N2O/c21-17-9-4-10-18(22)19(17)20(25)24-14-12-23(13-15-24)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/p+1

InChIK : GVTMBVKCLDGEPF-UHFFFAOYSA-O

TotalMolweight : 343.396

Molweight : 343.396

MonoisotopicMass : 343.162194

CLogP : 1.7145

CLogS : -3.296

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 279.91

Relative PSA : 0.12211

PolarSurfaceArea : 24.75

Druglikeness : 1.6016

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 7

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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