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C21H20N2O3F3 7-hydroxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]chromen-2-one | Chemryt

7-hydroxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]chromen-2-one

Molecular Formula : C21H20N2O3F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 7-hydroxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]chromen-2-one

MolecularFormula : C21H20N2O3F3

Smiles : Oc(cc1)cc(O2)c1C(C[NH+](CC1)CCN1c1cccc(C(F)(F)F)c1)=CC2=O

InChI : InChI=1S/C21H19F3N2O3/c22-21(23,24)15-2-1-3-16(11-15)26-8-6-25(7-9-26)13-14-10-20(28)29-19-12-17(27)4-5-18(14)19/h1-5,10-12,27H,6-9,13H2/p+1

InChIK : WADQIHHZASFRPU-UHFFFAOYSA-O

TotalMolweight : 405.395

Molweight : 405.395

MonoisotopicMass : 405.142602

CLogP : 0.8356

CLogS : -3.118

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 297.73

Relative PSA : 0.19239

PolarSurfaceArea : 54.21

Druglikeness : -7.3562

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Shape Index : 0.55172

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

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