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C19H22N3O2 | Cheminformatics

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

Molecular Formula : C19H22N3O2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C19H22N3O2

Smiles : [O-][N+](c1c(/C=C/C[NH+](CC2)CCN2c2ccccc2)cccc1)=O

InChI : InChI=1S/C19H21N3O2/c23-22(24)19-11-5-4-7-17(19)8-6-12-20-13-15-21(16-14-20)18-9-2-1-3-10-18/h1-11H,12-16H2/p+1

InChIK : SOFKVGDWTVWCSW-UHFFFAOYSA-O

TotalMolweight : 324.403

Molweight : 324.403

MonoisotopicMass : 324.171202

CLogP : 1.9008

CLogS : -3.521

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 273.13

Relative PSA : 0.18877

PolarSurfaceArea : 53.5

Druglikeness : -3.2825

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.625

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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