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C21H23N2O3 | Cheminformatics

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-one

Molecular Formula : C21H23N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-one

MolecularFormula : C21H23N2O3

Smiles : O=C(/C=C/c1ccccc1)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C21H22N2O3/c24-21(9-7-17-4-2-1-3-5-17)23-12-10-22(11-13-23)15-18-6-8-19-20(14-18)26-16-25-19/h1-9,14H,10-13,15-16H2/p+1

InChIK : IINZXZGRAXLCIG-UHFFFAOYSA-O

TotalMolweight : 351.425

Molweight : 351.425

MonoisotopicMass : 351.170868

CLogP : 1.1923

CLogS : -3.232

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 287.47

Relative PSA : 0.18847

PolarSurfaceArea : 43.21

Druglikeness : 1.6297

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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