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C18H21N3OCl | Cheminformatics
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(Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine

Molecular Formula : C18H21N3OCl | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
(Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine is a drug-like molecule.

MolName : (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine

MolecularFormula : C18H21N3OCl

Smiles : Clc1c(C[NH+](CC2)CCN2/N=C\C=C\c2ccco2)cccc1

InChI : InChI=1S/C18H20ClN3O/c19-18-8-2-1-5-16(18)15-21-10-12-22(13-11-21)20-9-3-6-17-7-4-14-23-17/h1-9,14H,10-13,15H2/p+1

InChIK : KVKNNWCEKLSEQH-UHFFFAOYSA-O

TotalMolweight : 330.838

Molweight : 330.838

MonoisotopicMass : 330.137314

CLogP : 0.7223

CLogS : -3.366

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 279.33

Relative PSA : 0.1674

PolarSurfaceArea : 33.18

Druglikeness : 3.4949

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.69565

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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1 - (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine
2 - (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(furan-2-yl)prop-2-en-1-imine
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