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C16H18N4O3Cl | Cheminformatics
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(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine

Molecular Formula : C16H18N4O3Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine is a drug-like molecule.

MolName : (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine

MolecularFormula : C16H18N4O3Cl

Smiles : [O-][N+](c1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)o1)=O

InChI : InChI=1S/C16H17ClN4O3/c17-14-3-1-13(2-4-14)12-19-7-9-20(10-8-19)18-11-15-5-6-16(24-15)21(22)23/h1-6,11H,7-10,12H2/p+1

InChIK : QAHADONLVXKKFG-UHFFFAOYSA-O

TotalMolweight : 349.797

Molweight : 349.797

MonoisotopicMass : 349.106743

CLogP : 1.4486

CLogS : -4.059

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 276.5

Relative PSA : 0.27913

PolarSurfaceArea : 79

Druglikeness : 3.4025

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.70833

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine
2 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(5-nitrofuran-2-yl)methanimine
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