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C21H24N2O2Cl | Cheminformatics

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

Molecular Formula : C21H24N2O2Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

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

MolecularFormula : C21H24N2O2Cl

Smiles : O=C(COc(cc1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C21H23ClN2O2/c22-19-8-10-20(11-9-19)26-17-21(25)24-15-13-23(14-16-24)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/p+1

InChIK : CYWUXGITLJRRDK-UHFFFAOYSA-O

TotalMolweight : 371.887

Molweight : 371.887

MonoisotopicMass : 371.15263

CLogP : 1.6938

CLogS : -3.184

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 306.39

Relative PSA : 0.1442

PolarSurfaceArea : 33.98

Druglikeness : 2.9498

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.73077

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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