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C20H20N2O3Cl | Cheminformatics

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

Molecular Formula : C20H20N2O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

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

MolecularFormula : C20H20N2O3Cl

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

InChI : InChI=1S/C20H19ClN2O3/c21-15-2-1-3-16(11-15)23-8-6-22(7-9-23)13-14-10-20(25)26-19-12-17(24)4-5-18(14)19/h1-5,10-12,24H,6-9,13H2/p+1

InChIK : RGKKHICENIILRF-UHFFFAOYSA-O

TotalMolweight : 371.843

Molweight : 371.843

MonoisotopicMass : 371.116245

CLogP : 0.5933

CLogS : -3.076

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 283.69

Relative PSA : 0.20191

PolarSurfaceArea : 54.21

Druglikeness : -0.089638

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

StereoCon :

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