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C21H25N4O3 | Cheminformatics

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

Molecular Formula : C21H25N4O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

MolecularFormula : C21H25N4O3

Smiles : O=C(CC[NH+](CC1)CCN1c1ccccc1)N/N=C\c(cc1)cc2c1OCO2

InChI : InChI=1S/C21H24N4O3/c26-21(23-22-15-17-6-7-19-20(14-17)28-16-27-19)8-9-24-10-12-25(13-11-24)18-4-2-1-3-5-18/h1-7,14-15H,8-13,16H2,(H,23,26)/p+1

InChIK : VMRPSTBZUCJUKY-UHFFFAOYSA-O

TotalMolweight : 381.455

Molweight : 381.455

MonoisotopicMass : 381.192666

CLogP : 1.081

CLogS : -4.069

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 310.95

Relative PSA : 0.24811

PolarSurfaceArea : 67.6

Druglikeness : 5.6712

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.67857

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

StereoCon :

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