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C20H22N4O2Cl (Z,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine | Chemryt

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

Molecular Formula : C20H22N4O2Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

MolecularFormula : C20H22N4O2Cl

Smiles : [O-][N+](c1c(/C=C/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cccc1)=O

InChI : InChI=1S/C20H21ClN4O2/c21-19-9-7-17(8-10-19)16-23-12-14-24(15-13-23)22-11-3-5-18-4-1-2-6-20(18)25(26)27/h1-11H,12-16H2/p+1

InChIK : MXPRUPLAMGDQFB-UHFFFAOYSA-O

TotalMolweight : 385.874

Molweight : 385.874

MonoisotopicMass : 385.143128

CLogP : 1.9268

CLogS : -4.144

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 313.31

Relative PSA : 0.2013

PolarSurfaceArea : 65.86

Druglikeness : -1.084

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

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