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C20H20N2O4Cl 4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one | Chemryt

4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one

Molecular Formula : C20H20N2O4Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydroxychromen-2-one

MolecularFormula : C20H20N2O4Cl

Smiles : Oc(ccc(C(C[NH+](CC1)CCN1c1cccc(Cl)c1)=C1)c2OC1=O)c2O

InChI : InChI=1S/C20H19ClN2O4/c21-14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-18(25)27-20-16(13)4-5-17(24)19(20)26/h1-5,10-11,24,26H,6-9,12H2/p+1

InChIK : IXFSHHDRVOOJGA-UHFFFAOYSA-O

TotalMolweight : 387.842

Molweight : 387.842

MonoisotopicMass : 387.11116

CLogP : 0.2476

CLogS : -2.78

H Acceptors : 6

H Donors : 3

TotalSurfaceArea : 290.04

Relative PSA : 0.24266

PolarSurfaceArea : 74.44

Druglikeness : -0.089638

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Shape Index : 0.55556

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 : 2

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

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