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C22H27N4O3 N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide | Chemryt

N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

Molecular Formula : C22H27N4O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

MolecularFormula : C22H27N4O3

Smiles : O=C(CC[NH+](CC1)CCN1c1ccccc1)N/N=C\c(cc1)cc2c1OCCO2

InChI : InChI=1S/C22H26N4O3/c27-22(24-23-17-18-6-7-20-21(16-18)29-15-14-28-20)8-9-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2,(H,24,27)/p+1

InChIK : QHFQYJXGNYIJKV-UHFFFAOYSA-O

TotalMolweight : 395.481

Molweight : 395.481

MonoisotopicMass : 395.208316

CLogP : 0.9484

CLogS : -3.54

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 324.71

Relative PSA : 0.2376

PolarSurfaceArea : 67.6

Druglikeness : -1.375

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.68966

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

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