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C21H23N2O2Cl2 | Cheminformatics

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

Molecular Formula : C21H23N2O2Cl2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |

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

MolecularFormula : C21H23N2O2Cl2

Smiles : O=C(COc(ccc(Cl)c1)c1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C21H22Cl2N2O2/c22-18-8-9-20(19(23)15-18)27-16-21(26)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+1

InChIK : KFIPIVJBBIZMNX-UHFFFAOYSA-O

TotalMolweight : 406.332

Molweight : 406.332

MonoisotopicMass : 405.113657

CLogP : 2.2998

CLogS : -3.92

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 321.81

Relative PSA : 0.13729

PolarSurfaceArea : 33.98

Druglikeness : 2.9498

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.7037

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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