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C20H23N2O | Cheminformatics

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-phenylprop-2-en-1-one

Molecular Formula : C20H23N2O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-phenylprop-2-en-1-one

MolecularFormula : C20H23N2O

Smiles : O=C(/C=C/c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1

InChI : InChI=1S/C20H22N2O/c23-20(12-11-18-7-3-1-4-8-18)22-15-13-21(14-16-22)17-19-9-5-2-6-10-19/h1-12H,13-17H2/p+1

InChIK : GWHWSKGIRYVYDA-UHFFFAOYSA-O

TotalMolweight : 307.416

Molweight : 307.416

MonoisotopicMass : 307.181038

CLogP : 1.0809

CLogS : -2.521

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 267.21

Relative PSA : 0.12791

PolarSurfaceArea : 24.75

Druglikeness : 1.7079

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.69565

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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