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C19H21N3O2F | Cheminformatics

1-(2-fluorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium

Molecular Formula : C19H21N3O2F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 1-(2-fluorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium

MolecularFormula : C19H21N3O2F

Smiles : [O-][N+](c1c(/C=C/C[NH+](CC2)CCN2c(cccc2)c2F)cccc1)=O

InChI : InChI=1S/C19H20FN3O2/c20-17-8-2-4-10-19(17)22-14-12-21(13-15-22)11-5-7-16-6-1-3-9-18(16)23(24)25/h1-10H,11-15H2/p+1

InChIK : XAHSMVJSIPDKOG-UHFFFAOYSA-O

TotalMolweight : 342.393

Molweight : 342.393

MonoisotopicMass : 342.16178

CLogP : 2.0016

CLogS : -3.835

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 279.48

Relative PSA : 0.18449

PolarSurfaceArea : 53.5

Druglikeness : -4.6225

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.6

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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