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C20H20N2OClF2 | Cheminformatics

(2-chloro-4,5-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C20H20N2OClF2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2-chloro-4,5-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C20H20N2OClF2

Smiles : O=C(c(cc(c(F)c1)F)c1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C20H19ClF2N2O/c21-17-14-19(23)18(22)13-16(17)20(26)25-11-9-24(10-12-25)8-4-7-15-5-2-1-3-6-15/h1-7,13-14H,8-12H2/p+1

InChIK : ICNZNBWDMXMLIV-UHFFFAOYSA-O

TotalMolweight : 377.841

Molweight : 377.841

MonoisotopicMass : 377.123221

CLogP : 2.3205

CLogS : -4.032

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 295.33

Relative PSA : 0.11573

PolarSurfaceArea : 24.75

Druglikeness : 1.6505

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : polyhalo aromatic ring

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

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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