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C19H22N3O | Cheminformatics

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

Molecular Formula : C19H22N3O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C19H22N3O

Smiles : O=C(c1cnccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C19H21N3O/c23-19(18-9-4-10-20-16-18)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1

InChIK : MRFMFSULFIYLMW-UHFFFAOYSA-O

TotalMolweight : 308.404

Molweight : 308.404

MonoisotopicMass : 308.176287

CLogP : 0.512

CLogS : -1.873

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 265.97

Relative PSA : 0.16976

PolarSurfaceArea : 37.64

Druglikeness : 2.9416

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.69565

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

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