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C17H21N4 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine | Chemryt

2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine

Molecular Formula : C17H21N4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrimidine

MolecularFormula : C17H21N4

Smiles : C(/C=C/c1ccccc1)[NH+](CC1)CCN1c1ncccn1

InChI : InChI=1S/C17H20N4/c1-2-6-16(7-3-1)8-4-11-20-12-14-21(15-13-20)17-18-9-5-10-19-17/h1-10H,11-15H2/p+1

InChIK : OHBLCOFAGNZNLI-UHFFFAOYSA-O

TotalMolweight : 281.382

Molweight : 281.382

MonoisotopicMass : 281.176621

CLogP : 0.3139

CLogS : -2.328

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 246.98

Relative PSA : 0.17443

PolarSurfaceArea : 33.46

Druglikeness : 1.6004

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.71429

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

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