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C19H21N3O2 | Cheminformatics

4-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate

Molecular Formula : C19H21N3O2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate

MolecularFormula : C19H21N3O2

Smiles : [O-]C(c1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1)=O

InChI : InChI=1S/C19H21N3O2/c23-19(24)18-8-6-16(7-9-18)14-20-22-12-10-21(11-13-22)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,23,24)

InChIK : KYBFUYQQXLMPPJ-UHFFFAOYSA-N

TotalMolweight : 323.395

Molweight : 323.395

MonoisotopicMass : 323.163377

CLogP : -0.3668

CLogS : -2.669

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 273

Relative PSA : 0.21967

PolarSurfaceArea : 60.17

Druglikeness : 3.7208

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.70833

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 5

Electronegative Atoms : 5

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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