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C17H19N5O4F | Cheminformatics

2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide

Molecular Formula : C17H19N5O4F | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide

MolecularFormula : C17H19N5O4F

Smiles : [O-][N+](c1ccc(/C=N\NC(C[NH+](CC2)CCN2c(cc2)ccc2F)=O)o1)=O

InChI : InChI=1S/C17H18FN5O4/c18-13-1-3-14(4-2-13)22-9-7-21(8-10-22)12-16(24)20-19-11-15-5-6-17(27-15)23(25)26/h1-6,11H,7-10,12H2,(H,20,24)/p+1

InChIK : OHTMMXGSZZHVBQ-UHFFFAOYSA-O

TotalMolweight : 376.367

Molweight : 376.367

MonoisotopicMass : 376.142108

CLogP : 0.5493

CLogS : -4.069

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 296.64

Relative PSA : 0.34277

PolarSurfaceArea : 108.1

Druglikeness : 3.1425

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.7037

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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