Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

MolName : (Z)-1-(4-chloro-3-nitrophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine

MolecularFormula : C22H22N4O2Cl

Smiles : [O-][N+](c(cc(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)cc1)c1Cl)=O

InChI : InChI=1S/C22H21ClN4O2/c23-21-9-8-17(14-22(21)27(28)29)15-24-26-12-10-25(11-13-26)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14-15H,10-13,16H2/p+1

InChIK : KNMAFPJUWVAOJL-UHFFFAOYSA-O

TotalMolweight : 409.896

Molweight : 409.896

MonoisotopicMass : 409.143128

CLogP : 3.1029

CLogS : -5.458

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 321.41

Relative PSA : 0.19623

PolarSurfaceArea : 65.86

Druglikeness : -1.0785

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.58621

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :