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C21H22N2O3F | Cheminformatics

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

Molecular Formula : C21H22N2O3F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

MolecularFormula : C21H22N2O3F

Smiles : O=C(/C=C/c1cccc(F)c1)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C21H21FN2O3/c22-18-3-1-2-16(12-18)5-7-21(25)24-10-8-23(9-11-24)14-17-4-6-19-20(13-17)27-15-26-19/h1-7,12-13H,8-11,14-15H2/p+1

InChIK : QTXYHIDUEDERDG-UHFFFAOYSA-O

TotalMolweight : 369.415

Molweight : 369.415

MonoisotopicMass : 369.161446

CLogP : 1.2931

CLogS : -3.546

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 293.82

Relative PSA : 0.1844

PolarSurfaceArea : 43.21

Druglikeness : 0.28968

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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