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C19H20N3O2Cl | Cheminformatics

4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate

Molecular Formula : C19H20N3O2Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate

MolecularFormula : C19H20N3O2Cl

Smiles : [O-]C(c1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cc1)=O

InChI : InChI=1S/C19H20ClN3O2/c20-18-7-3-16(4-8-18)14-22-9-11-23(12-10-22)21-13-15-1-5-17(6-2-15)19(24)25/h1-8,13H,9-12,14H2,(H,24,25)

InChIK : LFOYZXLHRKOCDJ-UHFFFAOYSA-N

TotalMolweight : 357.84

Molweight : 357.84

MonoisotopicMass : 357.124404

CLogP : 0.2392

CLogS : -3.405

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 288.42

Relative PSA : 0.20793

PolarSurfaceArea : 60.17

Druglikeness : 3.75

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.72

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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