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C21H23N3OF3 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide | Chemryt

4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide

Molecular Formula : C21H23N3OF3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide

MolecularFormula : C21H23N3OF3

Smiles : O=C(Nc1cccc(C(F)(F)F)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C21H22F3N3O/c22-21(23,24)18-9-4-10-19(16-18)25-20(28)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,25,28)/p+1

InChIK : HARVFGYHTIRLQW-UHFFFAOYSA-O

TotalMolweight : 390.428

Molweight : 390.428

MonoisotopicMass : 390.179321

CLogP : 2.3551

CLogS : -3.962

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 308.13

Relative PSA : 0.14812

PolarSurfaceArea : 36.78

Druglikeness : -4.1811

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

Amides : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

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