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C19H21N2O4 | Cheminformatics

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

Molecular Formula : C19H21N2O4 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C19H21N2O4

Smiles : O=C(/C=C/c1ccco1)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C19H20N2O4/c22-19(6-4-16-2-1-11-23-16)21-9-7-20(8-10-21)13-15-3-5-17-18(12-15)25-14-24-17/h1-6,11-12H,7-10,13-14H2/p+1

InChIK : PSZVNUKDWRDSFJ-UHFFFAOYSA-O

TotalMolweight : 341.386

Molweight : 341.386

MonoisotopicMass : 341.150133

CLogP : 0.381

CLogS : -2.914

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 277.16

Relative PSA : 0.24639

PolarSurfaceArea : 56.35

Druglikeness : 1.6922

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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