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C20H22N2OCl (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-chlorophenyl)prop-2-en-1-one | Chemryt

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

Molecular Formula : C20H22N2OCl | Mutagenic : none | Tumorigenic : high | Reproductive Effective : |

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

MolecularFormula : C20H22N2OCl

Smiles : O=C(/C=C/c(cccc1)c1Cl)N1CC[NH+](Cc2ccccc2)CC1

InChI : InChI=1S/C20H21ClN2O/c21-19-9-5-4-8-18(19)10-11-20(24)23-14-12-22(13-15-23)16-17-6-2-1-3-7-17/h1-11H,12-16H2/p+1

InChIK : CRUOYHDEIBVPAS-UHFFFAOYSA-O

TotalMolweight : 341.861

Molweight : 341.861

MonoisotopicMass : 341.142065

CLogP : 1.6869

CLogS : -3.257

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 282.63

Relative PSA : 0.12094

PolarSurfaceArea : 24.75

Druglikeness : 1.7574

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 24

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

BasicNitrogens : 1

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