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C24H25N3Cl | Cheminformatics

(Z,Z)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

Molecular Formula : C24H25N3Cl | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z,Z)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

MolecularFormula : C24H25N3Cl

Smiles : Cl/C(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)=C\c1ccccc1

InChI : InChI=1S/C24H24ClN3/c25-23(17-20-7-2-1-3-8-20)18-26-28-15-13-27(14-16-28)19-22-11-6-10-21-9-4-5-12-24(21)22/h1-12,17-18H,13-16,19H2/p+1

InChIK : UDYPPZIJZOYFEZ-UHFFFAOYSA-O

TotalMolweight : 390.937

Molweight : 390.937

MonoisotopicMass : 390.173699

CLogP : 2.5836

CLogS : -5.245

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 322.45

Relative PSA : 0.10126

PolarSurfaceArea : 20.04

Druglikeness : 3.9949

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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