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C20H22N2OCl | Cheminformatics

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

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

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

MolecularFormula : C20H22N2OCl

Smiles : O=C(c1cccc(Cl)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1

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

InChIK : GUMVUXYDSKHJOY-UHFFFAOYSA-O

TotalMolweight : 341.861

Molweight : 341.861

MonoisotopicMass : 341.142065

CLogP : 2.1189

CLogS : -3.404

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 282.63

Relative PSA : 0.12094

PolarSurfaceArea : 24.75

Druglikeness : 2.9905

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

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

StereoCon :

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