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C20H20N2O4F 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one | Chemryt

4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one

Molecular Formula : C20H20N2O4F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one

MolecularFormula : C20H20N2O4F

Smiles : Oc(ccc(C(C[NH+](CC1)CCN1c(cc1)ccc1F)=C1)c2OC1=O)c2O

InChI : InChI=1S/C20H19FN2O4/c21-14-1-3-15(4-2-14)23-9-7-22(8-10-23)12-13-11-18(25)27-20-16(13)5-6-17(24)19(20)26/h1-6,11,24,26H,7-10,12H2/p+1

InChIK : HPUMYCJKUANHOF-UHFFFAOYSA-O

TotalMolweight : 371.387

Molweight : 371.387

MonoisotopicMass : 371.140711

CLogP : -0.2576

CLogS : -2.358

H Acceptors : 6

H Donors : 3

TotalSurfaceArea : 280.97

Relative PSA : 0.25049

PolarSurfaceArea : 74.44

Druglikeness : -1.5062

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Shape Index : 0.59259

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

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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