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C18H20N4O2Cl | Cheminformatics

(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine

Molecular Formula : C18H20N4O2Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine

MolecularFormula : C18H20N4O2Cl

Smiles : [O-][N+](c1cccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)c1)=O

InChI : InChI=1S/C18H19ClN4O2/c19-17-6-4-15(5-7-17)14-21-8-10-22(11-9-21)20-13-16-2-1-3-18(12-16)23(24)25/h1-7,12-13H,8-11,14H2/p+1

InChIK : QTADTPSSBBVBQA-UHFFFAOYSA-O

TotalMolweight : 359.836

Molweight : 359.836

MonoisotopicMass : 359.127478

CLogP : 1.9085

CLogS : -3.852

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 286.81

Relative PSA : 0.2199

PolarSurfaceArea : 65.86

Druglikeness : -1.0785

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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